From d1fffe7a83f33c215eab19b3fd14844f6cad7282 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Tue, 24 Oct 2023 13:38:51 -0400
Subject: [PATCH 01/41] fix?

---
 devtools/conda-envs/nwchem.yaml | 1 +
 docs/source/changelog.rst       | 4 ++--
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/devtools/conda-envs/nwchem.yaml b/devtools/conda-envs/nwchem.yaml
index e86623e79..2a39fb7d9 100644
--- a/devtools/conda-envs/nwchem.yaml
+++ b/devtools/conda-envs/nwchem.yaml
@@ -10,6 +10,7 @@ dependencies:
   - qcelemental >=0.24.0
   - pydantic>=1.0.0
   - networkx>=2.4.0
+  - importlib-resources
 
     # Testing
   - pytest
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
index 70833c1c2..cb65b8a0b 100644
--- a/docs/source/changelog.rst
+++ b/docs/source/changelog.rst
@@ -43,14 +43,14 @@ Enhancements
 
 Bug Fixes
 +++++++++
+- (:pr:`427`) Config - Once again, expand environment variables (now more flexibly) and newly expand ``~``
+  passed into TaskConfig. Particularly relevant for scratch setting. @yueyericardo
 
 Misc.
 +++++
 
 MUST (Unmerged)
 +++++++++++++++
-- UNMERGED (:pr:`427`) Config - Once again, expand environment variables (now more flexibly) and newly expand ``~``
-  passed into TaskConfig. Particularly relevant for scratch setting.
 
 
 v0.28.1 / 2023-08-18

From e4a4475bfb3f40041667a55ff52eb3cf62490392 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Tue, 24 Oct 2023 14:22:39 -0400
Subject: [PATCH 02/41] experiment

---
 .github/workflows/CI.yml             | 22 ++++++++++++++++-
 .github/workflows/Lint.yml           |  2 +-
 devtools/conda-envs/nwchem.yaml      |  1 -
 devtools/conda-envs/openmmrc.yaml    | 26 +++++++++++++++++++
 devtools/conda-envs/opt-disp-cf.yaml | 37 ++++++++++++++++++++++++++++
 5 files changed, 85 insertions(+), 3 deletions(-)
 create mode 100644 devtools/conda-envs/openmmrc.yaml
 create mode 100644 devtools/conda-envs/opt-disp-cf.yaml

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index bc69efa06..8f7cb559c 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -34,11 +34,21 @@ jobs:
             label: ANI
             runs-on: ubuntu-latest
 
+          - conda-env: torchani
+            python-version: 3.12
+            label: ANI
+            runs-on: windows-latest
+
           - conda-env: openmm
             python-version: 3.8
             label: OpenMM
             runs-on: ubuntu-latest
 
+          - conda-env: openmmrc
+            python-version: 3.12
+            label: OpenMM
+            runs-on: windows-latest
+
           - conda-env: xtb
             python-version: "3.10"
             label: xTB
@@ -55,6 +65,11 @@ jobs:
             runs-on: ubuntu-20.04
             # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
 
+          - conda-env: nwchem
+            python-version: 3.12
+            label: NWChem
+            runs-on: ubuntu-20.04
+
           - conda-env: mrchem
             python-version: 3.8
             label: MRChem
@@ -70,7 +85,12 @@ jobs:
             label: optimization-dispersion
             runs-on: ubuntu-latest
 
-    name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}" # • ${{ matrix.cfg.runs-on }}"
+          - conda-env: opt-disp-cf
+            python-version: 3.11
+            label: optimization-dispersion
+            runs-on: windows-latest
+
+    name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
 
     steps:
diff --git a/.github/workflows/Lint.yml b/.github/workflows/Lint.yml
index 489ca4461..a47db4298 100644
--- a/.github/workflows/Lint.yml
+++ b/.github/workflows/Lint.yml
@@ -13,7 +13,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [3.7]
+        python-version: [3.10]
 
     steps:
     - uses: actions/checkout@v1
diff --git a/devtools/conda-envs/nwchem.yaml b/devtools/conda-envs/nwchem.yaml
index 2a39fb7d9..e86623e79 100644
--- a/devtools/conda-envs/nwchem.yaml
+++ b/devtools/conda-envs/nwchem.yaml
@@ -10,7 +10,6 @@ dependencies:
   - qcelemental >=0.24.0
   - pydantic>=1.0.0
   - networkx>=2.4.0
-  - importlib-resources
 
     # Testing
   - pytest
diff --git a/devtools/conda-envs/openmmrc.yaml b/devtools/conda-envs/openmmrc.yaml
new file mode 100644
index 000000000..128ad8907
--- /dev/null
+++ b/devtools/conda-envs/openmmrc.yaml
@@ -0,0 +1,26 @@
+name: test
+channels:
+  - conda-forge/label/openmm_rc
+  - conda-forge
+dependencies:
+  - rdkit
+  - openmm
+  - openff-toolkit
+  - openff-forcefields
+  - openmmforcefields
+  - geometric
+  - torsiondrive
+
+    # Core
+  - python
+  - pyyaml
+  - py-cpuinfo
+  - psutil
+  - qcelemental >=0.11.1
+  - pydantic >=1.8.2
+  - pint <0.22
+
+    # Testing
+  - pytest
+  - pytest-cov
+  - codecov
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
new file mode 100644
index 000000000..ca69da05c
--- /dev/null
+++ b/devtools/conda-envs/opt-disp-cf.yaml
@@ -0,0 +1,37 @@
+name: test
+channels:
+  - conda-forge/label/libint_dev
+  - conda-forge
+  - nodefaults
+dependencies:
+  - psi4
+  - libblas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
+  - rdkit
+  - mopac
+
+    # Mixed Tests
+  - dftd3-python
+  - dftd4-python=3.3.0
+  - psi4/label/dev::mp2d >=1.1
+  - gcp
+  - geometric
+  - optking
+  - pymdi
+
+    # Core
+  - python
+  - pyyaml
+  - py-cpuinfo
+  - psutil
+  - qcelemental >=0.26.0
+  - pydantic>=1.0.0
+  - msgpack-python
+
+    # Testing
+  - pytest
+  - pytest-cov
+  - codecov
+
+  - pip
+  - pip:
+    - pyberny

From 50b4374380b5aea18be44fa21c26d2d035278528 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Tue, 24 Oct 2023 14:52:31 -0400
Subject: [PATCH 03/41] round

---
 .github/workflows/CI.yml                 |  7 +------
 .github/workflows/Lint.yml               |  6 +++---
 devtools/conda-envs/opt-disp-cf.yaml     |  7 +++----
 qcengine/programs/qchem.py               |  2 +-
 qcengine/programs/turbomole/harvester.py | 18 +++++++++---------
 qcengine/programs/turbomole/runner.py    |  8 ++++----
 6 files changed, 21 insertions(+), 27 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 8f7cb559c..96e461ff1 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -34,11 +34,6 @@ jobs:
             label: ANI
             runs-on: ubuntu-latest
 
-          - conda-env: torchani
-            python-version: 3.12
-            label: ANI
-            runs-on: windows-latest
-
           - conda-env: openmm
             python-version: 3.8
             label: OpenMM
@@ -47,7 +42,7 @@ jobs:
           - conda-env: openmmrc
             python-version: 3.12
             label: OpenMM
-            runs-on: windows-latest
+            runs-on: ubuntu-latest
 
           - conda-env: xtb
             python-version: "3.10"
diff --git a/.github/workflows/Lint.yml b/.github/workflows/Lint.yml
index a47db4298..8d4121b1f 100644
--- a/.github/workflows/Lint.yml
+++ b/.github/workflows/Lint.yml
@@ -16,12 +16,12 @@ jobs:
         python-version: [3.10]
 
     steps:
-    - uses: actions/checkout@v1
+    - uses: actions/checkout@v4
 
     - name: Python Setup
-      uses: actions/setup-python@v1
+      uses: actions/setup-python@v4
       with:
-        python-version: ${{ matrix.python-version }}
+        python-version: "${{ matrix.python-version }}"
 
     - name: Create Environment
       shell: bash
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
index ca69da05c..88491272f 100644
--- a/devtools/conda-envs/opt-disp-cf.yaml
+++ b/devtools/conda-envs/opt-disp-cf.yaml
@@ -2,17 +2,16 @@ name: test
 channels:
   - conda-forge/label/libint_dev
   - conda-forge
-  - nodefaults
+  - defaults
 dependencies:
   - psi4
-  - libblas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
   - rdkit
   - mopac
 
     # Mixed Tests
   - dftd3-python
-  - dftd4-python=3.3.0
-  - psi4/label/dev::mp2d >=1.1
+  - dftd4-python
+  - psi4::mp2d >=1.1.0
   - gcp
   - geometric
   - optking
diff --git a/qcengine/programs/qchem.py b/qcengine/programs/qchem.py
index 79a03bdc8..0a743e115 100644
--- a/qcengine/programs/qchem.py
+++ b/qcengine/programs/qchem.py
@@ -358,7 +358,7 @@ def _parse_logfile_common(self, outtext: str, input_dict: Dict[str, Any]):
 
         properties["calcinfo_natom"] = len(input_dict["molecule"]["symbols"])
 
-        mobj = re.search(r"\n\s*(\d+)\s+" + NUMBER + "\s+" + NUMBER + r"\s+Convergence criterion met\s*\n", outtext)
+        mobj = re.search(r"\n\s*(\d+)\s+" + NUMBER + r"\s+" + NUMBER + r"\s+Convergence criterion met\s*\n", outtext)
         if mobj:
             properties["scf_iterations"] = int(mobj.group(1))
 
diff --git a/qcengine/programs/turbomole/harvester.py b/qcengine/programs/turbomole/harvester.py
index 19a22b9a3..0637a78c8 100644
--- a/qcengine/programs/turbomole/harvester.py
+++ b/qcengine/programs/turbomole/harvester.py
@@ -8,7 +8,7 @@
 
 
 def parse_decimal(regex, text, method="search"):
-    with_float = re.compile(regex + "([\d\-\.]+)")
+    with_float = re.compile(regex + r"([\d\-\.]+)")
     matches = getattr(with_float, method)(text)
 
     if method == "search":
@@ -21,7 +21,7 @@ def parse_reference_energy(stdout: str):
     energy_dict = PreservingDict()
 
     # Total energy from dscf or ridft
-    total_energy_re = re.compile("total energy\s+=\s+([\d\-\.]+)")
+    total_energy_re = re.compile(r"total energy\s+=\s+([\d\-\.]+)")
     mobj = total_energy_re.search(stdout)
     total_energy = Decimal(mobj[1])
 
@@ -46,9 +46,9 @@ def parse_ricc2(stdout: str):
     # As CC2 starts from a MP2 guess that is also reported there may be
     # multiple matches for the following regex. Thats why we capture all
     # matches with 'findall'.
-    matches = parse_decimal("Final (.+?) energy\s+:\s+", stdout, "findall")
+    matches = parse_decimal(r"Final (.+?) energy\s+:\s+", stdout, "findall")
     if len(matches) == 0:
-        matches = parse_decimal("E(MP2)\s+:\s+", stdout, "search")
+        matches = parse_decimal(r"E(MP2)\s+:\s+", stdout, "search")
 
     ricc2_dict["CURRENT ENERGY"] = matches[-1][1]
 
@@ -57,11 +57,11 @@ def parse_ricc2(stdout: str):
 
 def parse_gradient(gradient):
     grad_re = re.compile(
-        "\$grad.+"
-        "cycle =\s+(?P<cycle>\d+)\s+"
-        "(?P<energy_type>.+?) energy =\s+(?P<energy>[\d\.\-]+)\s+"
-        "\|dE/dxyz\| =\s+(?P<grad_norm>[\d\.]+)"
-        "(?P<coords_gradients>.+)\$end",
+        r"\$grad.+"
+        r"cycle =\s+(?P<cycle>\d+)\s+"
+        r"(?P<energy_type>.+?) energy =\s+(?P<energy>[\d\.\-]+)\s+"
+        r"\|dE/dxyz\| =\s+(?P<grad_norm>[\d\.]+)"
+        r"(?P<coords_gradients>.+)\$end",
         re.DOTALL,
     )
     mobj = grad_re.match(gradient)
diff --git a/qcengine/programs/turbomole/runner.py b/qcengine/programs/turbomole/runner.py
index 8c56e73a6..43e2139e2 100644
--- a/qcengine/programs/turbomole/runner.py
+++ b/qcengine/programs/turbomole/runner.py
@@ -51,7 +51,7 @@ def get_version(self) -> str:
                 tmpdir = Path(tmpdir)
                 stdout = execute_define("\n", cwd=tmpdir)
             # Tested with V7.3 and V7.4.0
-            version_re = re.compile("TURBOMOLE (?:rev\. )?(V.+?)\s+")
+            version_re = re.compile(r"TURBOMOLE (?:rev\. )?(V.+?)\s+")
             mobj = version_re.search(stdout)
             version = mobj[1]
             self.version_cache[which_prog] = safe_version(version)
@@ -77,7 +77,7 @@ def sub_control(self, control, pattern, repl, **kwargs):
         return control_subbed
 
     def append_control(self, control, to_append):
-        return self.sub_control(control, "\$end", f"{to_append}\n$end")
+        return self.sub_control(control, r"\$end", f"{to_append}\n$end")
 
     def build_input(
         self, input_model: "AtomicInput", config: "TaskConfig", template: Optional[str] = None
@@ -164,7 +164,7 @@ def build_input(
             ricore = mem_mb * ri_fraction
             ri_per_core = int(ricore / config.ncores)
             # Update $ricore entry in the control file
-            control = self.sub_control(control, "\$ricore\s+(\d+)", f"$ricore {ri_per_core} MiB per_core")
+            control = self.sub_control(control, r"\$ricore\s+(\d+)", f"$ricore {ri_per_core} MiB per_core")
         # Calculate remaining memory
         maxcor = mem_mb - ricore
         assert maxcor > 0, "Not enough memory for maxcor! Need {-maxcor} MB more!"
@@ -172,7 +172,7 @@ def build_input(
         # maxcore per_core
         per_core = int(maxcor / config.ncores)
         # Update $maxcor entry in the control file
-        control = self.sub_control(control, "\$maxcor\s+(\d+)\s+MiB\s+per_core", f"$maxcor {per_core} MiB per_core")
+        control = self.sub_control(control, r"\$maxcor\s+(\d+)\s+MiB\s+per_core", f"$maxcor {per_core} MiB per_core")
 
         ############################
         # DETERMINE SHELL COMMANDS #

From 5c155b95ce3f48c11cb465ac0b6c548c6594fb8f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Tue, 24 Oct 2023 18:59:54 -0400
Subject: [PATCH 04/41] qcer

---
 .github/workflows/Lint.yml           | 2 +-
 devtools/conda-envs/opt-disp-cf.yaml | 3 +--
 qcengine/testing.py                  | 2 +-
 3 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/Lint.yml b/.github/workflows/Lint.yml
index 8d4121b1f..a6579f3cd 100644
--- a/.github/workflows/Lint.yml
+++ b/.github/workflows/Lint.yml
@@ -13,7 +13,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [3.10]
+        python-version: ["3.10"]
 
     steps:
     - uses: actions/checkout@v4
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
index 88491272f..18222ae94 100644
--- a/devtools/conda-envs/opt-disp-cf.yaml
+++ b/devtools/conda-envs/opt-disp-cf.yaml
@@ -2,7 +2,7 @@ name: test
 channels:
   - conda-forge/label/libint_dev
   - conda-forge
-  - defaults
+  - nodefaults
 dependencies:
   - psi4
   - rdkit
@@ -11,7 +11,6 @@ dependencies:
     # Mixed Tests
   - dftd3-python
   - dftd4-python
-  - psi4::mp2d >=1.1.0
   - gcp
   - geometric
   - optking
diff --git a/qcengine/testing.py b/qcengine/testing.py
index 3f7ff1ff7..d16755855 100644
--- a/qcengine/testing.py
+++ b/qcengine/testing.py
@@ -12,7 +12,7 @@
 
 import qcengine as qcng
 
-QCENGINE_RECORDS_COMMIT = "0e2fdb4"
+QCENGINE_RECORDS_COMMIT = "19b843b"
 
 
 def _check_qcenginerecords(return_data=False):

From 0ab51cbd39da05012a807fee3d9bf710d195ec46 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 00:18:21 -0400
Subject: [PATCH 05/41] more sutff

---
 .github/workflows/CI.yml             | 4 ++--
 devtools/conda-envs/opt-disp-cf.yaml | 2 +-
 docs/source/changelog.rst            | 3 ++-
 setup.py                             | 3 ++-
 4 files changed, 7 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 96e461ff1..75f37a446 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -39,8 +39,8 @@ jobs:
             label: OpenMM
             runs-on: ubuntu-latest
 
-          - conda-env: openmmrc
-            python-version: 3.12
+          - conda-env: openmm
+            python-version: 3.11
             label: OpenMM
             runs-on: ubuntu-latest
 
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
index 18222ae94..2a1e35caa 100644
--- a/devtools/conda-envs/opt-disp-cf.yaml
+++ b/devtools/conda-envs/opt-disp-cf.yaml
@@ -11,7 +11,7 @@ dependencies:
     # Mixed Tests
   - dftd3-python
   - dftd4-python
-  - gcp
+  - gcp-correction
   - geometric
   - optking
   - pymdi
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
index cb65b8a0b..358ad7c5c 100644
--- a/docs/source/changelog.rst
+++ b/docs/source/changelog.rst
@@ -29,7 +29,7 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
-v0.28.2 / 2023-MM-DD (Unreleased)
+v0.29.0 / 2023-MM-DD (Unreleased)
 --------------------
 
 Breaking Changes
@@ -45,6 +45,7 @@ Bug Fixes
 +++++++++
 - (:pr:`427`) Config - Once again, expand environment variables (now more flexibly) and newly expand ``~``
   passed into TaskConfig. Particularly relevant for scratch setting. @yueyericardo
+- (:pr:`428`) MDI - Ensure that molecule orientation remains fixed for MDI. @taylor-a-barnes
 
 Misc.
 +++++
diff --git a/setup.py b/setup.py
index 92965b94c..d5a268c10 100644
--- a/setup.py
+++ b/setup.py
@@ -28,7 +28,7 @@
         cmdclass=versioneer.get_cmdclass(),
         packages=setuptools.find_packages(),
         setup_requires=[] + pytest_runner,
-        install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.27.0", "pydantic>=1.8.2"],
+        install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.28.0", "pydantic>=1.8.2"],
         entry_points={"console_scripts": ["qcengine=qcengine.cli:main"]},
         extras_require={
             "docs": [
@@ -52,6 +52,7 @@
             "Programming Language :: Python :: 3.9",
             "Programming Language :: Python :: 3.10",
             "Programming Language :: Python :: 3.11",
+            "Programming Language :: Python :: 3.12",
         ],
         zip_safe=False,
         long_description=long_description,

From 0198114fb4195508b02426454839f02e8c509ff3 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 00:34:19 -0400
Subject: [PATCH 06/41] next

---
 .github/workflows/CI.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 75f37a446..9174be57e 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -133,7 +133,7 @@ jobs:
 
       # QCEngine CI and Psi4 are circularly dependent, so a hack is in order
     - name: Special Config - Faux Pydantic Upgrade
-      if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'optimization-dispersion')"
+      if: "((matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'optimization-dispersion')) && (runner.os != 'Windows')"
       run: |
         sed -i s/from\ pydantic\ /from\ pydantic.v1\ /g ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/*py
 

From 40307aebe15fabab459b3cef98c07e2788bf42d6 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 02:33:26 -0400
Subject: [PATCH 07/41] asdf

---
 .github/workflows/CI.yml        | 10 ++++++++++
 devtools/conda-envs/psi-cf.yaml | 21 +++++++++++++++++++++
 2 files changed, 31 insertions(+)
 create mode 100644 devtools/conda-envs/psi-cf.yaml

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 9174be57e..c01bf44ec 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -29,6 +29,16 @@ jobs:
             label: Psi4-nightly
             runs-on: ubuntu-latest
 
+          - conda-env: psi-cf
+            python-version: "3.12"
+            label: Psi4-cf
+            runs-on: ubuntu-latest
+
+          - conda-env: psi-cf
+            python-version: "3.12"
+            label: Psi4-cf
+            runs-on: windows-latest
+
           - conda-env: torchani
             python-version: 3.8
             label: ANI
diff --git a/devtools/conda-envs/psi-cf.yaml b/devtools/conda-envs/psi-cf.yaml
new file mode 100644
index 000000000..e179d7f5e
--- /dev/null
+++ b/devtools/conda-envs/psi-cf.yaml
@@ -0,0 +1,21 @@
+name: test
+channels:
+  - conda-forge
+  - conda-forge/label/libint_dev
+  - psi4/label/testing
+dependencies:
+  - psi4
+
+    # Core
+  - python
+  - pyyaml
+  - py-cpuinfo
+  - psutil
+  - qcelemental >=0.27.0
+  - pydantic>=1.10.13
+  - msgpack-python
+
+    # Testing
+  - pytest
+  - pytest-cov
+  - codecov

From 6876aa8407840d226bab5f25dfe59e3192b8e141 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 02:59:31 -0400
Subject: [PATCH 08/41] alt

---
 .github/workflows/CI.yml | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index c01bf44ec..0d21051f8 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -134,6 +134,11 @@ jobs:
     #    conda remove qcelemental --force
     #    python -m pip install qcelemental>=0.26.0 --no-deps
 
+    - name: Special Config - QCElemental Dep
+      run: |
+        conda remove qcelemental --force
+        python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
+
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep

From f469249c29060da46eccc86d0e39e00eefdfb486 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 09:47:50 -0400
Subject: [PATCH 09/41] probe

---
 .github/workflows/CI.yml | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 0d21051f8..2625cc329 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -139,6 +139,15 @@ jobs:
         conda remove qcelemental --force
         python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
 
+    - name: Which Testing
+      shell: python
+      run: |
+        import qcelemental as qcel
+        import psi4
+        print(f'{qcel.util.which("psi4.bat")=}")
+        print(f'{qcel.util.which("psi4.exe")=}')
+        print(f'{qcel.util.which("psi4")=}')
+
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep

From fa847f525a980dad3e69b9d2936706032b85e0a1 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 09:50:29 -0400
Subject: [PATCH 10/41] fix

---
 .github/workflows/CI.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 2625cc329..af1908324 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -144,7 +144,7 @@ jobs:
       run: |
         import qcelemental as qcel
         import psi4
-        print(f'{qcel.util.which("psi4.bat")=}")
+        print(f'{qcel.util.which("psi4.bat")=}')
         print(f'{qcel.util.which("psi4.exe")=}')
         print(f'{qcel.util.which("psi4")=}')
 

From 5a593bb3ff67d3d7e805e3dedd0d294b3e4d52a0 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 10:02:43 -0400
Subject: [PATCH 11/41] rework

---
 .github/workflows/CI.yml | 72 ++--------------------------------------
 1 file changed, 3 insertions(+), 69 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index af1908324..eb2e02dd9 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -19,15 +19,7 @@ jobs:
       fail-fast: false
       matrix:
         cfg:
-          - conda-env: psi
-            python-version: 3.7
-            label: Psi4-release
-            runs-on: ubuntu-latest
 
-          - conda-env: psi-nightly
-            python-version: "3.10"
-            label: Psi4-nightly
-            runs-on: ubuntu-latest
 
           - conda-env: psi-cf
             python-version: "3.12"
@@ -39,61 +31,6 @@ jobs:
             label: Psi4-cf
             runs-on: windows-latest
 
-          - conda-env: torchani
-            python-version: 3.8
-            label: ANI
-            runs-on: ubuntu-latest
-
-          - conda-env: openmm
-            python-version: 3.8
-            label: OpenMM
-            runs-on: ubuntu-latest
-
-          - conda-env: openmm
-            python-version: 3.11
-            label: OpenMM
-            runs-on: ubuntu-latest
-
-          - conda-env: xtb
-            python-version: "3.10"
-            label: xTB
-            runs-on: ubuntu-latest
-
-          - conda-env: qcore
-            python-version: 3.7
-            label: QCore
-            runs-on: ubuntu-latest
-
-          - conda-env: nwchem
-            python-version: 3.8
-            label: NWChem
-            runs-on: ubuntu-20.04
-            # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
-
-          - conda-env: nwchem
-            python-version: 3.12
-            label: NWChem
-            runs-on: ubuntu-20.04
-
-          - conda-env: mrchem
-            python-version: 3.8
-            label: MRChem
-            runs-on: ubuntu-latest
-
-          - conda-env: adcc
-            python-version: 3.8
-            label: ADCC
-            runs-on: ubuntu-latest
-
-          - conda-env: opt-disp
-            python-version: 3.8
-            label: optimization-dispersion
-            runs-on: ubuntu-latest
-
-          - conda-env: opt-disp-cf
-            python-version: 3.11
-            label: optimization-dispersion
-            runs-on: windows-latest
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
@@ -140,13 +77,10 @@ jobs:
         python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
 
     - name: Which Testing
-      shell: python
       run: |
-        import qcelemental as qcel
-        import psi4
-        print(f'{qcel.util.which("psi4.bat")=}')
-        print(f'{qcel.util.which("psi4.exe")=}')
-        print(f'{qcel.util.which("psi4")=}')
+        python -c 'import qcelemental as qc; print(qcel.util.which("psi4.bat"))'
+        python -c 'import qcelemental as qc; print(qcel.util.which("psi4.exe"))'
+        python -c 'import qcelemental as qc; print(qcel.util.which("psi4"))'
 
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75

From 106872bd2bd32e9a8ef8514ec00a078e33a04259 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 10:06:00 -0400
Subject: [PATCH 12/41] spell

---
 .github/workflows/CI.yml  | 6 +++---
 docs/source/changelog.rst | 1 +
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index eb2e02dd9..3aea82a79 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -78,9 +78,9 @@ jobs:
 
     - name: Which Testing
       run: |
-        python -c 'import qcelemental as qc; print(qcel.util.which("psi4.bat"))'
-        python -c 'import qcelemental as qc; print(qcel.util.which("psi4.exe"))'
-        python -c 'import qcelemental as qc; print(qcel.util.which("psi4"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.bat"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.exe"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4"))'
 
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
index 358ad7c5c..1ce1a7b81 100644
--- a/docs/source/changelog.rst
+++ b/docs/source/changelog.rst
@@ -52,6 +52,7 @@ Misc.
 
 MUST (Unmerged)
 +++++++++++++++
+- (:pr:`433`)
 
 
 v0.28.1 / 2023-08-18

From ee8a22aeebbedc2f0103fc99f64e11f3dca1cfd9 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 10:15:07 -0400
Subject: [PATCH 13/41] progress

---
 .github/workflows/CI.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 3aea82a79..5cdb1b78b 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -81,6 +81,7 @@ jobs:
         python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.bat"))'
         python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.exe"))'
         python -c 'import qcelemental as qcel; print(qcel.util.which("psi4"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("ls"))'
 
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75

From e660f2a69e99697b8a897d416bdf74b43b55f880 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 16:17:25 -0400
Subject: [PATCH 14/41] more

---
 .github/workflows/CI.yml  | 15 ++++++++-------
 qcengine/programs/psi4.py |  2 ++
 2 files changed, 10 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 5cdb1b78b..5d5da81fc 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -76,13 +76,6 @@ jobs:
         conda remove qcelemental --force
         python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
 
-    - name: Which Testing
-      run: |
-        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.bat"))'
-        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.exe"))'
-        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4"))'
-        python -c 'import qcelemental as qcel; print(qcel.util.which("ls"))'
-
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep
@@ -105,6 +98,14 @@ jobs:
       run: |
         python -m pip install . --no-deps
 
+    - name: Which Testing
+      run: |
+        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.bat"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.exe"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4"))'
+        python -c 'import qcelemental as qcel; print(qcel.util.which("ls"))'
+        python -c "import qcengine as qcng; qcng.get_program('psi4')"
+
     - name: QCEngineRecords
       run: |
         qcengine info
diff --git a/qcengine/programs/psi4.py b/qcengine/programs/psi4.py
index 1ba3d7fac..8ce22ef64 100644
--- a/qcengine/programs/psi4.py
+++ b/qcengine/programs/psi4.py
@@ -248,12 +248,14 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
                         "--qcschema",
                         "data.msgpack",
                     ]
+                    print(f"{run_cmd=}")
                     if config.scratch_messy:
                         run_cmd.append("--messy")
                     input_files = {"data.msgpack": input_model.serialize("msgpack-ext")}
                     success, output = execute(
                         run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
                     )
+                    print("AAAA", success, output)
                     if success:
                         output_data = deserialize(output["outfiles"]["data.msgpack"], "msgpack-ext")
                     else:

From bfba6c6957b3dbb325716864d8925ec1a5b42192 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 16:50:04 -0400
Subject: [PATCH 15/41] deeper

---
 .github/workflows/CI.yml  | 5 +++--
 qcengine/programs/psi4.py | 2 +-
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 5d5da81fc..a9cc8d973 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -104,9 +104,10 @@ jobs:
         python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.exe"))'
         python -c 'import qcelemental as qcel; print(qcel.util.which("psi4"))'
         python -c 'import qcelemental as qcel; print(qcel.util.which("ls"))'
-        python -c "import qcengine as qcng; qcng.get_program('psi4')"
+        python -c "import qcengine as qcng; pf = qcng.get_program('psi4'); print(pf.found(), pf.get_version())"
 
     - name: QCEngineRecords
+      if: false
       run: |
         qcengine info
         export QCER_VER=`python -c "import qcengine.testing; print(qcengine.testing.QCENGINE_RECORDS_COMMIT)"`
@@ -115,7 +116,7 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v --cov=qcengine -k "grd1 or tricky" --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3
diff --git a/qcengine/programs/psi4.py b/qcengine/programs/psi4.py
index 8ce22ef64..c6ad1c6a6 100644
--- a/qcengine/programs/psi4.py
+++ b/qcengine/programs/psi4.py
@@ -255,7 +255,7 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
                     success, output = execute(
                         run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
                     )
-                    print("AAAA", success, output)
+                    print("AAAA", success, output, deserialize(output["outfiles"]["data.msgpack"], "msgpack-ext"))
                     if success:
                         output_data = deserialize(output["outfiles"]["data.msgpack"], "msgpack-ext")
                     else:

From bfda5112ab33bf818aa124170215eeb691e9fabc Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 17:34:57 -0400
Subject: [PATCH 16/41] explciit call

---
 .github/workflows/CI.yml | 50 +++++++++++++++++++++++++++++++++++++++-
 1 file changed, 49 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index a9cc8d973..dda7a2164 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -114,9 +114,57 @@ jobs:
         pip install git+https://github.com/MolSSI/QCEngineRecords.git@${QCER_VER}#egg=qcenginerecords
         python -c "import qcengine; print(qcengine.config.global_repr())"
 
+    - name: Misc
+      run: |
+        cat > labelfail.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+
+        atres = psi4.schema_wrapper.run_qcschema(atin)
+        #atres = qcng.compute(atin, qcprog)
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        EOF
+        python labelfail.py
+
     - name: PyTest
       run: |
-        pytest -rws -v --cov=qcengine -k "grd1 or tricky" --color=yes --cov-report=xml qcengine/
+        pytest -rws -v --cov=qcengine -k "label" --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3

From 39a7f40d4b70f25db080181c5d71cbf455c47a51 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 18:04:08 -0400
Subject: [PATCH 17/41] abc

---
 .github/workflows/CI.yml | 102 +++++++++++++++++++++++++++++++++++++--
 1 file changed, 99 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index dda7a2164..0cf6059b1 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -114,9 +114,9 @@ jobs:
         pip install git+https://github.com/MolSSI/QCEngineRecords.git@${QCER_VER}#egg=qcenginerecords
         python -c "import qcengine; print(qcengine.config.global_repr())"
 
-    - name: Misc
+    - name: Misc A
       run: |
-        cat > labelfail.py <<EOF
+        cat > labelfailA.py <<EOF
         import pprint
         import qcelemental as qcel
         from qcelemental.testing import compare, compare_values
@@ -160,7 +160,103 @@ jobs:
                 scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
             ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
         EOF
-        python labelfail.py
+        python labelfailA.py
+
+    - name: Misc B
+      run: |
+        cat > labelfailB.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}, "extras": {"psiapi": True}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, qcprog)
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        EOF
+        python labelfailB.py
+
+    - name: Misc C
+      run: |
+        cat > labelfailC.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, qcprog)
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        EOF
+        python labelfailC.py
 
     - name: PyTest
       run: |

From 582c96cd1b2f72395c1c48bb12cf9a247b964176 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 18:09:29 -0400
Subject: [PATCH 18/41] prog

---
 .github/workflows/CI.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 0cf6059b1..4d44c74ef 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -141,7 +141,7 @@ jobs:
         )
 
         atres = psi4.schema_wrapper.run_qcschema(atin)
-        #atres = qcng.compute(atin, qcprog)
+        #atres = qcng.compute(atin, "psi4")
         pprint.pprint(atres.dict(), width=200)
 
         nre = 1.0828427
@@ -189,7 +189,7 @@ jobs:
         )
 
         #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, qcprog)
+        atres = qcng.compute(atin, "psi4")
         pprint.pprint(atres.dict(), width=200)
 
         nre = 1.0828427
@@ -237,7 +237,7 @@ jobs:
         )
 
         #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, qcprog)
+        atres = qcng.compute(atin, "psi4")
         pprint.pprint(atres.dict(), width=200)
 
         nre = 1.0828427

From be543a807880d17c9e0020b558d4308c7d798b9f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 18:55:59 -0400
Subject: [PATCH 19/41] execute

---
 .github/workflows/CI.yml | 49 +++++++++++++++++++++++++++++++++-------
 1 file changed, 41 insertions(+), 8 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 4d44c74ef..7aefae5a7 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -162,10 +162,11 @@ jobs:
         EOF
         python labelfailA.py
 
-    - name: Misc B
+    - name: Misc D
       run: |
-        cat > labelfailB.py <<EOF
+        cat > labelfailD.py <<EOF
         import pprint
+        from pathlib import Path
         import qcelemental as qcel
         from qcelemental.testing import compare, compare_values
         import qcengine as qcng
@@ -185,7 +186,39 @@ jobs:
         assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
 
         atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}, "extras": {"psiapi": True}}
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"data.json": atin.json()}
+        success, output = qcng.util.execute([qcel.util.which("psi4"), "--qcschema", "data.json"], input_files, ["data.json"])
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["data.json"], "json"))
+        EOF
+        python labelfailD.py
+
+    - name: Misc C
+      run: |
+        cat > labelfailC.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
         )
 
         #atres = psi4.schema_wrapper.run_qcschema(atin)
@@ -208,11 +241,11 @@ jobs:
                 scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
             ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
         EOF
-        python labelfailB.py
+        python labelfailC.py
 
-    - name: Misc C
+    - name: Misc B
       run: |
-        cat > labelfailC.py <<EOF
+        cat > labelfailB.py <<EOF
         import pprint
         import qcelemental as qcel
         from qcelemental.testing import compare, compare_values
@@ -233,7 +266,7 @@ jobs:
         assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
 
         atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}, "extras": {"psiapi": True}}
         )
 
         #atres = psi4.schema_wrapper.run_qcschema(atin)
@@ -256,7 +289,7 @@ jobs:
                 scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
             ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
         EOF
-        python labelfailC.py
+        python labelfailB.py
 
     - name: PyTest
       run: |

From 001b67ff8e77ee3663964c676b57313f73234801 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 22:42:25 -0400
Subject: [PATCH 20/41] ef

---
 .github/workflows/CI.yml | 78 ++++++++++++++++++++++++++++++++++++++--
 1 file changed, 75 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 7aefae5a7..cf5e32aea 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -188,13 +188,85 @@ jobs:
         atin = qcel.models.AtomicInput(
             **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
         )
-        input_files = {"data.json": atin.json()}
-        success, output = qcng.util.execute([qcel.util.which("psi4"), "--qcschema", "data.json"], input_files, ["data.json"])
+        input_files = {"dataD.json": atin.json()}
+        run_cmd = [qcel.util.which("psi4"), "--qcschema", "dataD.json"]
+        print(f"{run_cmd=}")
+        success, output = qcng.util.execute(run_cmd, input_files, ["dataD.json"])
         print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["data.json"], "json"))
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataD.json"], "json"))
         EOF
         python labelfailD.py
 
+    - name: Misc E
+      run: |
+        cat > labelfailE.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataE.json": atin.json()}
+        run_cmd = [qcel.util.which("psi4"), "--qcschema", "dataE.json", "--nthread", "2", "--memory", "1.0GiB"]
+        print(f"{run_cmd=}")
+        success, output = qcng.util.execute(run_cmd, input_files, ["dataE.json"])
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataE.json"], "json"))
+        EOF
+        python labelfailE.py
+
+    - name: Misc F
+      run: |
+        cat > labelfailF.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataF.msgpack": atin.serialize("msgpack-ext")}
+        run_cmd = [qcel.util.which("psi4"), "--qcschema", "dataF.msgpack"]
+        print(f"{run_cmd=}")
+        success, output = qcng.util.execute(run_cmd, input_files, ["dataF.msgpack"], as_binary=["dataF.msgpack"])
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataF.msgpack"], "msgpack-ext"))
+        EOF
+        python labelfailF.py
+
     - name: Misc C
       run: |
         cat > labelfailC.py <<EOF

From 838090da431c48d21d3bc3228ce59c63942f78c0 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 23:08:52 -0400
Subject: [PATCH 21/41] gh

---
 .github/workflows/CI.yml | 72 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 72 insertions(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index cf5e32aea..2faccf1ea 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -267,6 +267,78 @@ jobs:
         EOF
         python labelfailF.py
 
+    - name: Misc G
+      run: |
+        cat > labelfailG.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataG.msgpack": atin.serialize("msgpack-ext")}
+        run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataG.msgpack']
+        print(f"{run_cmd=}")
+        success, output = qcng.util.execute(run_cmd, input_files, ["dataG.msgpack"], as_binary=["dataG.msgpack"])
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataG.msgpack"], "msgpack-ext"))
+        EOF
+        python labelfailG.py
+
+    - name: Misc H
+      run: |
+        cat > labelfailH.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataH.msgpack": atin.serialize("msgpack-ext")}
+        with temporary_directory(suffix="_psi_scratch", messy=True) as tmpdir:
+            run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataH.msgpack', '--messy', "--scratch", str(tmpdir)]
+            print(f"{run_cmd=}")
+            success, output = qcng.util.execute(run_cmd, input_files, ["dataH.msgpack"], as_binary=["dataH.msgpack"],
+                scratch_directory=tmpdir)
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataH.msgpack"], "msgpack-ext"))
+        EOF
+        python labelfailH.py
+
     - name: Misc C
       run: |
         cat > labelfailC.py <<EOF

From 87e2bd3d63b237690bcb42d60a469801cd3b1d4f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 23:15:26 -0400
Subject: [PATCH 22/41] fix h

---
 .github/workflows/CI.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 2faccf1ea..aff2d15e2 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -329,7 +329,7 @@ jobs:
             **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
         )
         input_files = {"dataH.msgpack": atin.serialize("msgpack-ext")}
-        with temporary_directory(suffix="_psi_scratch", messy=True) as tmpdir:
+        with qcng.util.temporary_directory(suffix="_psi_scratch", messy=True) as tmpdir:
             run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataH.msgpack', '--messy', "--scratch", str(tmpdir)]
             print(f"{run_cmd=}")
             success, output = qcng.util.execute(run_cmd, input_files, ["dataH.msgpack"], as_binary=["dataH.msgpack"],

From 2350bf270e6ca0645b4139f05dc9a80bf1edf8b1 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 23:31:53 -0400
Subject: [PATCH 23/41] ij

---
 .github/workflows/CI.yml | 85 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 85 insertions(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index aff2d15e2..28543132c 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -339,6 +339,91 @@ jobs:
         EOF
         python labelfailH.py
 
+    - name: Misc I
+      run: |
+        cat > labelfailI.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataI.msgpack": atin.serialize("msgpack-ext")}
+        with qcng.util.temporary_directory(suffix="_psi_scratch", messy=False) as tmpdir:
+            run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataI.msgpack', "--scratch", str(tmpdir)]
+            print(f"{run_cmd=}")
+            success, output = qcng.util.execute(run_cmd, input_files, ["dataI.msgpack"], as_binary=["dataI.msgpack"],
+                scratch_directory=tmpdir)
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataI.msgpack"], "msgpack-ext"))
+        EOF
+        python labelfailI.py
+
+    - name: Misc J
+      run: |
+        cat > labelfailJ.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, "psi4", task_config={"scratch_messy": True})
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        EOF
+        python labelfailJ.py
+
     - name: Misc C
       run: |
         cat > labelfailC.py <<EOF

From b0c8285a4283af58701309d3f2a44a89b0e6050e Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Wed, 25 Oct 2023 23:49:21 -0400
Subject: [PATCH 24/41] l

---
 .github/workflows/CI.yml | 45 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 45 insertions(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 28543132c..4136049df 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -194,6 +194,7 @@ jobs:
         success, output = qcng.util.execute(run_cmd, input_files, ["dataD.json"])
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataD.json"], "json"))
+        assert success
         EOF
         python labelfailD.py
 
@@ -229,6 +230,7 @@ jobs:
         success, output = qcng.util.execute(run_cmd, input_files, ["dataE.json"])
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataE.json"], "json"))
+        assert success
         EOF
         python labelfailE.py
 
@@ -264,9 +266,46 @@ jobs:
         success, output = qcng.util.execute(run_cmd, input_files, ["dataF.msgpack"], as_binary=["dataF.msgpack"])
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataF.msgpack"], "msgpack-ext"))
+        assert success
         EOF
         python labelfailF.py
 
+    - name: Misc L
+      run: |
+        cat > labelfailL.py <<EOF
+        import pprint
+        from pathlib import Path
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+        input_files = {"dataL.msgpack": atin.serialize("msgpack-ext")}
+        run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', "1.0GiB", '--qcschema', 'dataL.msgpack']
+        print(f"{run_cmd=}")
+        success, output = qcng.util.execute(run_cmd, input_files, ["dataL.msgpack"], as_binary=["dataL.msgpack"])
+        print("BBBB", success, output)
+        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataL.msgpack"], "msgpack-ext"))
+        assert success
+        EOF
+        python labelfailL.py
+
     - name: Misc G
       run: |
         cat > labelfailG.py <<EOF
@@ -299,6 +338,7 @@ jobs:
         success, output = qcng.util.execute(run_cmd, input_files, ["dataG.msgpack"], as_binary=["dataG.msgpack"])
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataG.msgpack"], "msgpack-ext"))
+        assert success
         EOF
         python labelfailG.py
 
@@ -337,6 +377,7 @@ jobs:
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataH.msgpack"], "msgpack-ext"))
         EOF
+        assert success
         python labelfailH.py
 
     - name: Misc I
@@ -373,6 +414,7 @@ jobs:
                 scratch_directory=tmpdir)
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataI.msgpack"], "msgpack-ext"))
+        assert success
         EOF
         python labelfailI.py
 
@@ -421,6 +463,7 @@ jobs:
         assert compare_values(
                 scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
             ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        assert atres.success
         EOF
         python labelfailJ.py
 
@@ -469,6 +512,7 @@ jobs:
         assert compare_values(
                 scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
             ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        assert atres.success
         EOF
         python labelfailC.py
 
@@ -517,6 +561,7 @@ jobs:
         assert compare_values(
                 scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
             ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        assert atres.success
         EOF
         python labelfailB.py
 

From b229e308c98fbdac6cfc0368503609caa0237549 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 00:11:42 -0400
Subject: [PATCH 25/41] m

---
 .github/workflows/CI.yml | 51 +++++++++++++++++++++++++++++++++++++++-
 1 file changed, 50 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 4136049df..728c9e6f9 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -306,6 +306,55 @@ jobs:
         EOF
         python labelfailL.py
 
+    - name: Misc M
+      run: |
+        cat > labelfailM.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, "psi4", task_config={"memory": 1})
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        assert atres.success
+        EOF
+        python labelfailM.py
+
     - name: Misc G
       run: |
         cat > labelfailG.py <<EOF
@@ -376,8 +425,8 @@ jobs:
                 scratch_directory=tmpdir)
         print("BBBB", success, output)
         print("CCCC", qcel.util.deserialize(output["outfiles"]["dataH.msgpack"], "msgpack-ext"))
-        EOF
         assert success
+        EOF
         python labelfailH.py
 
     - name: Misc I

From 66c1487090b9c12b6f29901f04189d25dc896195 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 00:27:52 -0400
Subject: [PATCH 26/41] b1c1

---
 .github/workflows/CI.yml | 108 +++++++++++++++++++++++++++++++++++++++
 1 file changed, 108 insertions(+)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 728c9e6f9..a1ee3fcff 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -163,6 +163,7 @@ jobs:
         python labelfailA.py
 
     - name: Misc D
+      if: false
       run: |
         cat > labelfailD.py <<EOF
         import pprint
@@ -199,6 +200,7 @@ jobs:
         python labelfailD.py
 
     - name: Misc E
+      if: false
       run: |
         cat > labelfailE.py <<EOF
         import pprint
@@ -235,6 +237,7 @@ jobs:
         python labelfailE.py
 
     - name: Misc F
+      if: false
       run: |
         cat > labelfailF.py <<EOF
         import pprint
@@ -271,6 +274,7 @@ jobs:
         python labelfailF.py
 
     - name: Misc L
+      if: false
       run: |
         cat > labelfailL.py <<EOF
         import pprint
@@ -307,6 +311,7 @@ jobs:
         python labelfailL.py
 
     - name: Misc M
+      if: false
       run: |
         cat > labelfailM.py <<EOF
         import pprint
@@ -356,6 +361,7 @@ jobs:
         python labelfailM.py
 
     - name: Misc G
+      if: false
       run: |
         cat > labelfailG.py <<EOF
         import pprint
@@ -392,6 +398,7 @@ jobs:
         python labelfailG.py
 
     - name: Misc H
+      if: false
       run: |
         cat > labelfailH.py <<EOF
         import pprint
@@ -430,6 +437,7 @@ jobs:
         python labelfailH.py
 
     - name: Misc I
+      if: false
       run: |
         cat > labelfailI.py <<EOF
         import pprint
@@ -468,6 +476,7 @@ jobs:
         python labelfailI.py
 
     - name: Misc J
+      if: false
       run: |
         cat > labelfailJ.py <<EOF
         import pprint
@@ -516,6 +525,105 @@ jobs:
         EOF
         python labelfailJ.py
 
+    - name: Misc C1
+      run: |
+        cat > labelfailC1.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, "psi4", task_config={"memory": 1.0})
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        assert atres.success
+        EOF
+        python labelfailC1.py
+
+    - name: Misc B1
+      run: |
+        cat > labelfailB1.py <<EOF
+        import pprint
+        import qcelemental as qcel
+        from qcelemental.testing import compare, compare_values
+        import qcengine as qcng
+        import psi4
+
+        kmol = qcel.models.Molecule.from_data(
+            """
+          H       0 0 0
+          H5      5 0 0
+          H_other 0 5 0
+          H_4sq   5 5 0
+          units au
+        """
+        )
+
+        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
+        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
+
+        atin = qcel.models.AtomicInput(
+            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}, "extras": {"psiapi": True}}
+        )
+
+        #atres = psi4.schema_wrapper.run_qcschema(atin)
+        atres = qcng.compute(atin, "psi4")
+        atres = qcng.compute(atin, "psi4", task_config={"memory": 1.0})
+        pprint.pprint(atres.dict(), width=200)
+
+        nre = 1.0828427
+        assert compare_values(
+            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
+        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
+
+        nmo = 36
+        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
+
+        scf = -1.656138508
+        scf_alt = -1.705577613  # some versions of NWChem land on this value
+        mp2 = -1.7926264513
+        mp2_alt = -1.870251459939
+        assert compare_values(
+                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
+            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
+        assert atres.success
+        EOF
+        python labelfailB1.py
+
     - name: Misc C
       run: |
         cat > labelfailC.py <<EOF

From dd2921cf87fc9d94e2ee2dbaf5330eaed72d2294 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 00:46:21 -0400
Subject: [PATCH 27/41] b1

---
 .github/workflows/CI.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index a1ee3fcff..23f6d2a40 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -601,7 +601,6 @@ jobs:
         )
 
         #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4")
         atres = qcng.compute(atin, "psi4", task_config={"memory": 1.0})
         pprint.pprint(atres.dict(), width=200)
 

From 40fb9a22e0bd5e23dc6536fa00676b0e751246d2 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 01:24:17 -0400
Subject: [PATCH 28/41] full tests

---
 .github/workflows/CI.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 23f6d2a40..dab623108 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -723,7 +723,7 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v --cov=qcengine -k "label" --color=yes --cov-report=xml qcengine/
+        pytest -rws -v --cov=qcengine --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3

From 22eef016583ae4004280b82ebc2f3210bf89093f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 01:56:51 -0400
Subject: [PATCH 29/41] no hes2

---
 .github/workflows/CI.yml  | 2 +-
 qcengine/programs/psi4.py | 2 --
 2 files changed, 1 insertion(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index dab623108..0be213323 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -723,7 +723,7 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v -k "not hes2" --cov=qcengine --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3
diff --git a/qcengine/programs/psi4.py b/qcengine/programs/psi4.py
index c6ad1c6a6..1ba3d7fac 100644
--- a/qcengine/programs/psi4.py
+++ b/qcengine/programs/psi4.py
@@ -248,14 +248,12 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
                         "--qcschema",
                         "data.msgpack",
                     ]
-                    print(f"{run_cmd=}")
                     if config.scratch_messy:
                         run_cmd.append("--messy")
                     input_files = {"data.msgpack": input_model.serialize("msgpack-ext")}
                     success, output = execute(
                         run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
                     )
-                    print("AAAA", success, output, deserialize(output["outfiles"]["data.msgpack"], "msgpack-ext"))
                     if success:
                         output_data = deserialize(output["outfiles"]["data.msgpack"], "msgpack-ext")
                     else:

From c3a5381a3b2931c5cddf54f0bb8befa03805a328 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 17:13:41 -0400
Subject: [PATCH 30/41] fixup

---
 .github/workflows/CI.yml  | 63 +++++++++++++++++++++++++++++++++++++++
 docs/source/changelog.rst |  5 +++-
 2 files changed, 67 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 0be213323..bdd1d1b08 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -19,7 +19,15 @@ jobs:
       fail-fast: false
       matrix:
         cfg:
+          - conda-env: psi
+            python-version: 3.7
+            label: Psi4-release
+            runs-on: ubuntu-latest
 
+          - conda-env: psi-nightly
+            python-version: "3.10"
+            label: Psi4-nightly
+            runs-on: ubuntu-latest
 
           - conda-env: psi-cf
             python-version: "3.12"
@@ -31,6 +39,61 @@ jobs:
             label: Psi4-cf
             runs-on: windows-latest
 
+          - conda-env: torchani
+            python-version: 3.8
+            label: ANI
+            runs-on: ubuntu-latest
+
+          - conda-env: openmm
+            python-version: 3.8
+            label: OpenMM
+            runs-on: ubuntu-latest
+
+          - conda-env: openmm
+            python-version: 3.11
+            label: OpenMM
+            runs-on: ubuntu-latest
+
+          - conda-env: xtb
+            python-version: "3.10"
+            label: xTB
+            runs-on: ubuntu-latest
+
+          - conda-env: qcore
+            python-version: 3.7
+            label: QCore
+            runs-on: ubuntu-latest
+
+          - conda-env: nwchem
+            python-version: 3.8
+            label: NWChem
+            runs-on: ubuntu-20.04
+            # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
+
+          - conda-env: nwchem
+            python-version: 3.12
+            label: NWChem
+            runs-on: ubuntu-20.04
+
+          - conda-env: mrchem
+            python-version: 3.8
+            label: MRChem
+            runs-on: ubuntu-latest
+
+          - conda-env: adcc
+            python-version: 3.8
+            label: ADCC
+            runs-on: ubuntu-latest
+
+          - conda-env: opt-disp
+            python-version: 3.8
+            label: optimization-dispersion
+            runs-on: ubuntu-latest
+
+          - conda-env: opt-disp-cf
+            python-version: 3.11
+            label: optimization-dispersion
+            runs-on: windows-latest
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
index 1ce1a7b81..c8f561c35 100644
--- a/docs/source/changelog.rst
+++ b/docs/source/changelog.rst
@@ -25,7 +25,6 @@ Changelog
 .. WIP (Unmerged)
 .. ++++++++++++++
 .. - UNMERGED (:pr:`421`) GAMESS - error handling and memory @taylor-a-barnes
-.. - UNMERGED (:pr:`405`, :issue:`415`, :pr:`417`) Config - change default `jobs_per_node` from 2 to more expected 1 so a single job fills the node. Alter CPU count formula to return physical cores on Hyerthreading machines, affecting default `ncores`. The net effect (both changes) for default cores running on Hyperthreading machines is unchanged. @cvsik, @loriab
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
@@ -46,6 +45,10 @@ Bug Fixes
 - (:pr:`427`) Config - Once again, expand environment variables (now more flexibly) and newly expand ``~``
   passed into TaskConfig. Particularly relevant for scratch setting. @yueyericardo
 - (:pr:`428`) MDI - Ensure that molecule orientation remains fixed for MDI. @taylor-a-barnes
+- (:pr:`405`, :issue:`415`, :pr:`417`) Config - change default ``jobs_per_node`` from 2 to more expected 1
+  so a single job fills the node. Alter CPU count formula to return physical cores on Hyerthreading
+  machines, affecting default ``ncores``. The net effect (both changes) for default cores running on
+  Hyperthreading machines is unchanged. @cvsik, @loriab
 
 Misc.
 +++++

From 5ea56996fcb10263b0e9e8d2d89c33dfd2b3296c Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 17:58:08 -0400
Subject: [PATCH 31/41] last win

---
 .github/workflows/CI.yml                         | 13 ++-----------
 devtools/conda-envs/psi-nightly.yaml             |  2 +-
 qcengine/programs/tests/test_canonical_config.py |  5 +++++
 3 files changed, 8 insertions(+), 12 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index bdd1d1b08..02cac8787 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -21,12 +21,12 @@ jobs:
         cfg:
           - conda-env: psi
             python-version: 3.7
-            label: Psi4-release
+            label: Psi4-1.5
             runs-on: ubuntu-latest
 
           - conda-env: psi-nightly
             python-version: "3.10"
-            label: Psi4-nightly
+            label: Psi4-1.6
             runs-on: ubuntu-latest
 
           - conda-env: psi-cf
@@ -161,16 +161,7 @@ jobs:
       run: |
         python -m pip install . --no-deps
 
-    - name: Which Testing
-      run: |
-        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.bat"))'
-        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4.exe"))'
-        python -c 'import qcelemental as qcel; print(qcel.util.which("psi4"))'
-        python -c 'import qcelemental as qcel; print(qcel.util.which("ls"))'
-        python -c "import qcengine as qcng; pf = qcng.get_program('psi4'); print(pf.found(), pf.get_version())"
-
     - name: QCEngineRecords
-      if: false
       run: |
         qcengine info
         export QCER_VER=`python -c "import qcengine.testing; print(qcengine.testing.QCENGINE_RECORDS_COMMIT)"`
diff --git a/devtools/conda-envs/psi-nightly.yaml b/devtools/conda-envs/psi-nightly.yaml
index b175ec049..04d408993 100644
--- a/devtools/conda-envs/psi-nightly.yaml
+++ b/devtools/conda-envs/psi-nightly.yaml
@@ -3,7 +3,7 @@ channels:
   - psi4/label/dev
   - conda-forge
 dependencies:
-  - psi4
+  - psi4=1.6
   - blas=*=mkl  # not needed but an example of disuading solver from openblas and old psi
 
     # Core
diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index 192a4ea7b..1dd06c87b 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -203,6 +203,11 @@ def test_local_options_scratch(program, model, keywords):
         sample_file = list(Path(scratch_directory).glob(scratch_sample[program]))
         assert len(sample_file) == 1, f"Scratch sample not found: {scratch_sample[program]} in {scratch_directory}"
 
+        print(f"{sample_file=}")
+        print(f"{stdout_ref['psi4']=}")
+        for ln in ret.stdout:
+            if ln.startswith("Scratch directory:"):
+                print(ln)
         assert re.search(stdout_ref[program], ret.stdout), f"Scratch pattern not found: {stdout_ref[program]}"
 
 

From fe3e4d038793920e02e7c39b3d54e8f9f2842ae8 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 18:33:32 -0400
Subject: [PATCH 32/41] escape

---
 .github/workflows/CI.yml                      | 628 +-----------------
 .../programs/tests/test_canonical_config.py   |   4 +-
 2 files changed, 21 insertions(+), 611 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 02cac8787..46f9428fd 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -23,77 +23,92 @@ jobs:
             python-version: 3.7
             label: Psi4-1.5
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: psi-nightly
             python-version: "3.10"
             label: Psi4-1.6
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: psi-cf
             python-version: "3.12"
             label: Psi4-cf
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: psi-cf
             python-version: "3.12"
             label: Psi4-cf
             runs-on: windows-latest
+            pytest: "'not hes2'"
 
           - conda-env: torchani
             python-version: 3.8
             label: ANI
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: openmm
             python-version: 3.8
             label: OpenMM
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: openmm
             python-version: 3.11
             label: OpenMM
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: xtb
             python-version: "3.10"
             label: xTB
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: qcore
             python-version: 3.7
             label: QCore
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: nwchem
             python-version: 3.8
             label: NWChem
             runs-on: ubuntu-20.04
+            pytest: ""
             # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
 
           - conda-env: nwchem
             python-version: 3.12
             label: NWChem
             runs-on: ubuntu-20.04
+            pytest: ""
 
           - conda-env: mrchem
             python-version: 3.8
             label: MRChem
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: adcc
             python-version: 3.8
             label: ADCC
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: opt-disp
             python-version: 3.8
             label: optimization-dispersion
             runs-on: ubuntu-latest
+            pytest: ""
 
           - conda-env: opt-disp-cf
             python-version: 3.11
             label: optimization-dispersion
             runs-on: windows-latest
+            pytest: "'not hes2'"
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
@@ -142,13 +157,13 @@ jobs:
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep
-      if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
+      if: "(matrix.cfg.label == 'Psi4-1.6') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
       run: |
         conda remove qcengine --force
 
       # QCEngine CI and Psi4 are circularly dependent, so a hack is in order
     - name: Special Config - Faux Pydantic Upgrade
-      if: "((matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'optimization-dispersion')) && (runner.os != 'Windows')"
+      if: "((matrix.cfg.label == 'Psi4-1.6') || (matrix.cfg.label == 'optimization-dispersion')) && (runner.os != 'Windows')"
       run: |
         sed -i s/from\ pydantic\ /from\ pydantic.v1\ /g ${CONDA_PREFIX}/lib/python${{ matrix.cfg.python-version }}/site-packages/psi4/driver/*py
 
@@ -168,616 +183,9 @@ jobs:
         pip install git+https://github.com/MolSSI/QCEngineRecords.git@${QCER_VER}#egg=qcenginerecords
         python -c "import qcengine; print(qcengine.config.global_repr())"
 
-    - name: Misc A
-      run: |
-        cat > labelfailA.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-
-        atres = psi4.schema_wrapper.run_qcschema(atin)
-        #atres = qcng.compute(atin, "psi4")
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        EOF
-        python labelfailA.py
-
-    - name: Misc D
-      if: false
-      run: |
-        cat > labelfailD.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataD.json": atin.json()}
-        run_cmd = [qcel.util.which("psi4"), "--qcschema", "dataD.json"]
-        print(f"{run_cmd=}")
-        success, output = qcng.util.execute(run_cmd, input_files, ["dataD.json"])
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataD.json"], "json"))
-        assert success
-        EOF
-        python labelfailD.py
-
-    - name: Misc E
-      if: false
-      run: |
-        cat > labelfailE.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataE.json": atin.json()}
-        run_cmd = [qcel.util.which("psi4"), "--qcschema", "dataE.json", "--nthread", "2", "--memory", "1.0GiB"]
-        print(f"{run_cmd=}")
-        success, output = qcng.util.execute(run_cmd, input_files, ["dataE.json"])
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataE.json"], "json"))
-        assert success
-        EOF
-        python labelfailE.py
-
-    - name: Misc F
-      if: false
-      run: |
-        cat > labelfailF.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataF.msgpack": atin.serialize("msgpack-ext")}
-        run_cmd = [qcel.util.which("psi4"), "--qcschema", "dataF.msgpack"]
-        print(f"{run_cmd=}")
-        success, output = qcng.util.execute(run_cmd, input_files, ["dataF.msgpack"], as_binary=["dataF.msgpack"])
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataF.msgpack"], "msgpack-ext"))
-        assert success
-        EOF
-        python labelfailF.py
-
-    - name: Misc L
-      if: false
-      run: |
-        cat > labelfailL.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataL.msgpack": atin.serialize("msgpack-ext")}
-        run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', "1.0GiB", '--qcschema', 'dataL.msgpack']
-        print(f"{run_cmd=}")
-        success, output = qcng.util.execute(run_cmd, input_files, ["dataL.msgpack"], as_binary=["dataL.msgpack"])
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataL.msgpack"], "msgpack-ext"))
-        assert success
-        EOF
-        python labelfailL.py
-
-    - name: Misc M
-      if: false
-      run: |
-        cat > labelfailM.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-
-        #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4", task_config={"memory": 1})
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        assert atres.success
-        EOF
-        python labelfailM.py
-
-    - name: Misc G
-      if: false
-      run: |
-        cat > labelfailG.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataG.msgpack": atin.serialize("msgpack-ext")}
-        run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataG.msgpack']
-        print(f"{run_cmd=}")
-        success, output = qcng.util.execute(run_cmd, input_files, ["dataG.msgpack"], as_binary=["dataG.msgpack"])
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataG.msgpack"], "msgpack-ext"))
-        assert success
-        EOF
-        python labelfailG.py
-
-    - name: Misc H
-      if: false
-      run: |
-        cat > labelfailH.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataH.msgpack": atin.serialize("msgpack-ext")}
-        with qcng.util.temporary_directory(suffix="_psi_scratch", messy=True) as tmpdir:
-            run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataH.msgpack', '--messy', "--scratch", str(tmpdir)]
-            print(f"{run_cmd=}")
-            success, output = qcng.util.execute(run_cmd, input_files, ["dataH.msgpack"], as_binary=["dataH.msgpack"],
-                scratch_directory=tmpdir)
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataH.msgpack"], "msgpack-ext"))
-        assert success
-        EOF
-        python labelfailH.py
-
-    - name: Misc I
-      if: false
-      run: |
-        cat > labelfailI.py <<EOF
-        import pprint
-        from pathlib import Path
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-        input_files = {"dataI.msgpack": atin.serialize("msgpack-ext")}
-        with qcng.util.temporary_directory(suffix="_psi_scratch", messy=False) as tmpdir:
-            run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataI.msgpack', "--scratch", str(tmpdir)]
-            print(f"{run_cmd=}")
-            success, output = qcng.util.execute(run_cmd, input_files, ["dataI.msgpack"], as_binary=["dataI.msgpack"],
-                scratch_directory=tmpdir)
-        print("BBBB", success, output)
-        print("CCCC", qcel.util.deserialize(output["outfiles"]["dataI.msgpack"], "msgpack-ext"))
-        assert success
-        EOF
-        python labelfailI.py
-
-    - name: Misc J
-      if: false
-      run: |
-        cat > labelfailJ.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-
-        #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4", task_config={"scratch_messy": True})
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        assert atres.success
-        EOF
-        python labelfailJ.py
-
-    - name: Misc C1
-      run: |
-        cat > labelfailC1.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-
-        #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4", task_config={"memory": 1.0})
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        assert atres.success
-        EOF
-        python labelfailC1.py
-
-    - name: Misc B1
-      run: |
-        cat > labelfailB1.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}, "extras": {"psiapi": True}}
-        )
-
-        #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4", task_config={"memory": 1.0})
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        assert atres.success
-        EOF
-        python labelfailB1.py
-
-    - name: Misc C
-      run: |
-        cat > labelfailC.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
-        )
-
-        #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4")
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        assert atres.success
-        EOF
-        python labelfailC.py
-
-    - name: Misc B
-      run: |
-        cat > labelfailB.py <<EOF
-        import pprint
-        import qcelemental as qcel
-        from qcelemental.testing import compare, compare_values
-        import qcengine as qcng
-        import psi4
-
-        kmol = qcel.models.Molecule.from_data(
-            """
-          H       0 0 0
-          H5      5 0 0
-          H_other 0 5 0
-          H_4sq   5 5 0
-          units au
-        """
-        )
-
-        assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
-        assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
-
-        atin = qcel.models.AtomicInput(
-            **{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}, "extras": {"psiapi": True}}
-        )
-
-        #atres = psi4.schema_wrapper.run_qcschema(atin)
-        atres = qcng.compute(atin, "psi4")
-        pprint.pprint(atres.dict(), width=200)
-
-        nre = 1.0828427
-        assert compare_values(
-            nre, atres.properties.nuclear_repulsion_energy, atol=1.0e-4, label="nre"
-        ), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
-
-        nmo = 36
-        assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
-
-        scf = -1.656138508
-        scf_alt = -1.705577613  # some versions of NWChem land on this value
-        mp2 = -1.7926264513
-        mp2_alt = -1.870251459939
-        assert compare_values(
-                scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
-            ), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
-        assert atres.success
-        EOF
-        python labelfailB.py
-
     - name: PyTest
       run: |
-        pytest -rws -v -k "not hes2" --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v -k ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3
diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index 1dd06c87b..ce628e4cc 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -182,6 +182,8 @@ def test_local_options_scratch(program, model, keywords):
         "nwchem": "E. Apra",  # freebie
         "psi4": rf"Scratch directory: {scratch_directory}/tmp\w+_psi_scratch/",
     }
+    if sys.platform.startswith("win"):
+        stdout_ref["psi4"] = rf"Scratch directory: {scratch_directory}"
 
     # a scratch file (preferrably output) expected after job if scratch not cleaned up
     scratch_sample = {
@@ -205,7 +207,7 @@ def test_local_options_scratch(program, model, keywords):
 
         print(f"{sample_file=}")
         print(f"{stdout_ref['psi4']=}")
-        for ln in ret.stdout:
+        for ln in ret.stdout.split("\n"):
             if ln.startswith("Scratch directory:"):
                 print(ln)
         assert re.search(stdout_ref[program], ret.stdout), f"Scratch pattern not found: {stdout_ref[program]}"

From cd2a8baefc9a445025c56d08c2004d3a5bbca5a8 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 18:51:28 -0400
Subject: [PATCH 33/41] again

---
 .github/workflows/CI.yml                         | 7 ++++---
 qcengine/programs/tests/test_canonical_config.py | 1 +
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 46f9428fd..e1ac69b58 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -41,7 +41,8 @@ jobs:
             python-version: "3.12"
             label: Psi4-cf
             runs-on: windows-latest
-            pytest: "'not hes2'"
+            #pytest: "-k 'not hes2'"
+            pytest: "-k 'scratch'"
 
           - conda-env: torchani
             python-version: 3.8
@@ -108,7 +109,7 @@ jobs:
             python-version: 3.11
             label: optimization-dispersion
             runs-on: windows-latest
-            pytest: "'not hes2'"
+            pytest: "-k 'not hes2'"
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
@@ -185,7 +186,7 @@ jobs:
 
     - name: PyTest
       run: |
-        pytest -rws -v -k ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/
+        pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcengine --color=yes --cov-report=xml qcengine/
 
     - name: CodeCov
       uses: codecov/codecov-action@v3
diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index ce628e4cc..313c1f84d 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -3,6 +3,7 @@
 """
 import pprint
 import re
+import sys
 import tempfile
 from pathlib import Path
 

From 247f760b9a5c98573336e9a6dcb3733d913ea0d6 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 20:38:47 -0400
Subject: [PATCH 34/41] more

---
 qcengine/programs/tests/test_canonical_config.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index 313c1f84d..0a77f89f1 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -184,7 +184,7 @@ def test_local_options_scratch(program, model, keywords):
         "psi4": rf"Scratch directory: {scratch_directory}/tmp\w+_psi_scratch/",
     }
     if sys.platform.startswith("win"):
-        stdout_ref["psi4"] = rf"Scratch directory: {scratch_directory}"
+        stdout_ref["psi4"] = rf"Scratch directory: {str(Path(scratch_directory))}"
 
     # a scratch file (preferrably output) expected after job if scratch not cleaned up
     scratch_sample = {
@@ -206,8 +206,8 @@ def test_local_options_scratch(program, model, keywords):
         sample_file = list(Path(scratch_directory).glob(scratch_sample[program]))
         assert len(sample_file) == 1, f"Scratch sample not found: {scratch_sample[program]} in {scratch_directory}"
 
-        print(f"{sample_file=}")
-        print(f"{stdout_ref['psi4']=}")
+        print(f"sample_file={sample_file}")
+        print(f"stdout_ref={stdout_ref['psi4']}")
         for ln in ret.stdout.split("\n"):
             if ln.startswith("Scratch directory:"):
                 print(ln)

From 80af97ef233840f903db8a2b189df2818bb12d47 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 21:27:12 -0400
Subject: [PATCH 35/41] asdf

---
 .github/workflows/CI.yml                         | 13 ++++---------
 devtools/conda-envs/nwchem.yaml                  |  2 ++
 qcengine/programs/tests/test_canonical_config.py |  2 +-
 3 files changed, 7 insertions(+), 10 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index e1ac69b58..ce11cf65b 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -134,7 +134,8 @@ jobs:
         # note: any activate/deactivate use the conda cmd. other cmds use mamba cmd.
 
     - name: Special Config - NWChem
-      if: "(matrix.cfg.label == 'NWChem')"
+      if: false
+      #if: "(matrix.cfg.label == 'NWChem')"
       run: |
         sudo apt-get -y install nwchem
 
@@ -143,14 +144,8 @@ jobs:
       run: |
         qcore --accept-license
 
-    # note: psi4 on c-f pins to a single qcel and qcng, so this may be handy for solve-and-replace
-    #- name: Special Config - QCElemental Dep
-    #  if: (matrix.cfg.label == 'ADCC')
-    #  run: |
-    #    conda remove qcelemental --force
-    #    python -m pip install qcelemental>=0.26.0 --no-deps
-
     - name: Special Config - QCElemental Dep
+      if: false
       run: |
         conda remove qcelemental --force
         python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
@@ -158,7 +153,7 @@ jobs:
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep
-      if: "(matrix.cfg.label == 'Psi4-1.6') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
+      if: "(startsWith(matrix.cfg.label, 'Psi4')) || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
       run: |
         conda remove qcengine --force
 
diff --git a/devtools/conda-envs/nwchem.yaml b/devtools/conda-envs/nwchem.yaml
index e86623e79..8f4683fcc 100644
--- a/devtools/conda-envs/nwchem.yaml
+++ b/devtools/conda-envs/nwchem.yaml
@@ -2,6 +2,8 @@ name: test
 channels:
   - conda-forge
 dependencies:
+  - nwchem
+
     # Core
   - python
   - pyyaml
diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index 0a77f89f1..45fa29b44 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -184,7 +184,7 @@ def test_local_options_scratch(program, model, keywords):
         "psi4": rf"Scratch directory: {scratch_directory}/tmp\w+_psi_scratch/",
     }
     if sys.platform.startswith("win"):
-        stdout_ref["psi4"] = rf"Scratch directory: {str(Path(scratch_directory))}"
+        stdout_ref["psi4"] = f"Scratch directory: {str(Path(scratch_directory))}"
 
     # a scratch file (preferrably output) expected after job if scratch not cleaned up
     scratch_sample = {

From ed9f1f84680e4802ec80d0d6472340533db153de Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 22:09:30 -0400
Subject: [PATCH 36/41] nwc

---
 qcengine/programs/tests/test_canonical_config.py | 3 ++-
 qcengine/programs/tests/test_standard_suite.py   | 4 ++--
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index 45fa29b44..a16f56bfd 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -184,7 +184,8 @@ def test_local_options_scratch(program, model, keywords):
         "psi4": rf"Scratch directory: {scratch_directory}/tmp\w+_psi_scratch/",
     }
     if sys.platform.startswith("win"):
-        stdout_ref["psi4"] = f"Scratch directory: {str(Path(scratch_directory))}"
+        #stdout_ref["psi4"] = f"Scratch directory: {str(Path(scratch_directory))}"
+        stdout_ref["psi4"] = f"Scratch directory: "
 
     # a scratch file (preferrably output) expected after job if scratch not cleaned up
     scratch_sample = {
diff --git a/qcengine/programs/tests/test_standard_suite.py b/qcengine/programs/tests/test_standard_suite.py
index ba9a00bb5..8702304b1 100644
--- a/qcengine/programs/tests/test_standard_suite.py
+++ b/qcengine/programs/tests/test_standard_suite.py
@@ -148,12 +148,12 @@ def _trans_key(qc, bas, key):
 
         pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "ae", "keywords": {"reference": "uhf", "scf_conv": 12},                                                 }, id="hf  uhf ae: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "uhf",  "fcae": "ae", "keywords": {"contrl__scftyp": "uhf"},                                                            }, id="hf  uhf ae: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"scf__uhf": True},                                                                   }, id="hf  uhf ae: nwchem",     marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"scf__uhf": True, "scf__thresh": 1.0e-8},                                            }, id="hf  uhf ae: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "uhf",  "fcae": "ae", "keywords": {"reference": "uhf", "scf_type": "pk"},                                               }, id="hf  uhf ae: psi4",       marks=using("psi4_mp2qcsk")),
 
         pytest.param({"call": "cfour",  "reference": "rohf", "fcae": "ae", "keywords": {"reference": "rohf", "scf_conv": 12},                                                }, id="hf rohf ae: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "rohf", "fcae": "ae", "keywords": {"contrl__scftyp": "rohf"},                                                           }, id="hf rohf ae: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"scf__rohf": True},                                                                  }, id="hf rohf ae: nwchem",     marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"scf__rohf": True, "scf__thresh": 1.0e-8},                                           }, id="hf rohf ae: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "rohf", "fcae": "ae", "keywords": {"reference": "rohf", "scf_type": "pk"},                                              }, id="hf rohf ae: psi4",       marks=using("psi4_mp2qcsk")),
         # yapf: enable
     ],

From 85afcc44cac96f3da01c6c50e1c87dbb7d642037 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 22:54:59 -0400
Subject: [PATCH 37/41] suff

---
 qcengine/programs/tests/test_canonical_config.py |  7 +------
 qcengine/programs/tests/test_standard_suite.py   | 14 +++++++-------
 2 files changed, 8 insertions(+), 13 deletions(-)

diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index a16f56bfd..72023850a 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -184,7 +184,7 @@ def test_local_options_scratch(program, model, keywords):
         "psi4": rf"Scratch directory: {scratch_directory}/tmp\w+_psi_scratch/",
     }
     if sys.platform.startswith("win"):
-        #stdout_ref["psi4"] = f"Scratch directory: {str(Path(scratch_directory))}"
+        # too hard to regex Windows paths that need escape chars
         stdout_ref["psi4"] = f"Scratch directory: "
 
     # a scratch file (preferrably output) expected after job if scratch not cleaned up
@@ -207,11 +207,6 @@ def test_local_options_scratch(program, model, keywords):
         sample_file = list(Path(scratch_directory).glob(scratch_sample[program]))
         assert len(sample_file) == 1, f"Scratch sample not found: {scratch_sample[program]} in {scratch_directory}"
 
-        print(f"sample_file={sample_file}")
-        print(f"stdout_ref={stdout_ref['psi4']}")
-        for ln in ret.stdout.split("\n"):
-            if ln.startswith("Scratch directory:"):
-                print(ln)
         assert re.search(stdout_ref[program], ret.stdout), f"Scratch pattern not found: {stdout_ref[program]}"
 
 
diff --git a/qcengine/programs/tests/test_standard_suite.py b/qcengine/programs/tests/test_standard_suite.py
index 8702304b1..e2d3dae16 100644
--- a/qcengine/programs/tests/test_standard_suite.py
+++ b/qcengine/programs/tests/test_standard_suite.py
@@ -312,13 +312,13 @@ def test_hf_hessian_module(inp, dertype, basis, subjects, clsd_open_pmols, reque
 
         pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "ae", "keywords": {"reference": "uhf", "scf_conv": 12},                                         }, id="mp2  uhf ae: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "uhf",  "fcae": "ae", "keywords": {"contrl__scftyp": "uhf", "mp2__nacore": 0},                                  }, id="mp2  uhf ae: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"qc_module": "tce", "scf__uhf": True},                                       }, id="mp2  uhf ae: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"qc_module": "tce", "scf__uhf": True, "scf__thresh": 1.0e-8},                }, id="mp2  uhf ae: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"scf__uhf": True},                                                           }, id="mp2  uhf ae: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "uhf",  "fcae": "ae", "keywords": {"reference": "uhf", "mp2_type": "conv"},                                     }, id="mp2  uhf ae: psi4",       marks=using("psi4_mp2qcsk")),
 
         pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "fc", "keywords": {"reference": "uhf", "dropmo": 1, "scf_conv": 12},                            }, id="mp2  uhf fc: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "uhf",  "fcae": "fc", "keywords": {"contrl__scftyp": "uhf"},                                                    }, id="mp2  uhf fc: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "fc", "keywords": {"qc_module": "tce", "tce__freeze": 1, "scf__uhf": True},                     }, id="mp2  uhf fc: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "fc", "keywords": {"qc_module": "tce", "tce__freeze": 1, "scf__uhf": True, "scf__thresh": 1.0e-8},}, id="mp2  uhf fc: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "fc", "keywords": {"scf__uhf": True, "mp2__freeze": 1},                                         }, id="mp2  uhf fc: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "uhf",  "fcae": "fc", "keywords": {"reference": "uhf", "freeze_core": True, "mp2_type": "conv"},                }, id="mp2  uhf fc: psi4",       marks=using("psi4_mp2qcsk")),
         pytest.param({"call": "qchem",  "reference": "uhf",  "fcae": "fc", "keywords": {"N_frozen_CORE": "fC"},                                                      }, id="mp2  uhf fc: qchem",      marks=using("qchem")),
@@ -332,7 +332,7 @@ def test_hf_hessian_module(inp, dertype, basis, subjects, clsd_open_pmols, reque
 
         pytest.param({"call": "cfour",  "reference": "rohf", "fcae": "fc", "keywords": {"reference": "rohf", "dropmo": 1, "scf_conv": 12},                           }, id="mp2 rohf fc: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "rohf", "fcae": "fc", "keywords": {"contrl__scftyp": "rohf", "mp2__ospt": "RMP"},                               }, id="mp2 rohf fc: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "keywords": {"qc_module": "tce", "tce__freeze": 1, "scf__rohf": True},        "wrong": {0: _w1 }}, id="mp2 rohf fc: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "keywords": {"qc_module": "tce", "tce__freeze": 1, "scf__rohf": True, "scf__thresh": 1.0e-8},"wrong": {0: _w1 }}, id="mp2 rohf fc: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "keywords": {"scf__rohf": True, "mp2__freeze": 1},                            "error": {0: _q1 }}, id="mp2 rohf fc: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "rohf", "fcae": "fc", "keywords": {"reference": "rohf", "freeze_core": True, "mp2_type": "conv"},               }, id="mp2 rohf fc: psi4",       marks=using("psi4_mp2qcsk")),
         # yapf: enable
@@ -394,7 +394,7 @@ def test_mp2_energy_module(inp, dertype, basis, subjects, clsd_open_pmols, reque
         pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "ae", "keywords": {"REFerence": "UHF", "SCF_CONV": 12, "CC_CONV": 12, "cc_program": "ecc"},                                                         }, id="ccsd  uhf ae: cfour-ecc",  marks=using("cfour")),
       # pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "ae", "keywords": {"reference": "uhf"},                                                                                                             }, id="ccsd  uhf ae: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "uhf",  "fcae": "ae", "keywords": {"contrl__scftyp": "uhf", "ccinp__ncore": 0},                                                                        "error": {0: _q2 }}, id="ccsd  uhf ae: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"qc_module": "tce", "scf__uhf": True},                                                                                           }, id="ccsd  uhf ae: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"qc_module": "tce", "scf__uhf": True, "scf__thresh": 1.0e-8},                                                                    }, id="ccsd  uhf ae: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "ae", "keywords": {"scf__uhf": True},                                                                                                  "error": {0: _q3 }}, id="ccsd  uhf ae: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "uhf",  "fcae": "ae", "keywords": {"reference": "uhf"},                                                                                                             }, id="ccsd  uhf ae: psi4",       marks=using("psi4_mp2qcsk")),
 
@@ -402,7 +402,7 @@ def test_mp2_energy_module(inp, dertype, basis, subjects, clsd_open_pmols, reque
         pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "fc", "keywords": {"dropmo": [1], "REFerence": "UHF", "SCF_CONV": 12, "CC_CONV": 12, "cc_program": "ecc"},                                          }, id="ccsd  uhf fc: cfour-ecc",  marks=using("cfour")),
       # pytest.param({"call": "cfour",  "reference": "uhf",  "fcae": "fc", "keywords": {"dropmo": 1, "reference": "uhf"},                                                                                                }, id="ccsd  uhf fc: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "uhf",  "fcae": "fc", "keywords": {"contrl__scftyp": "uhf"},                                                                                           "error": {0: _q2 }}, id="ccsd  uhf fc: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "fc", "keywords": {"tce__freeze": 1, "qc_module": "tce", "scf__uhf": True},                                                                         }, id="ccsd  uhf fc: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "fc", "keywords": {"tce__freeze": 1, "qc_module": "tce", "scf__uhf": True, "scf__thresh": 1.0e-8},                                                  }, id="ccsd  uhf fc: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "uhf",  "fcae": "fc", "keywords": {"ccsd__freeze": 1, "scf__uhf": True},                                                                               "error": {0: _q3 }}, id="ccsd  uhf fc: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "uhf",  "fcae": "fc", "keywords": {"freeze_core": True, "reference": "uhf"},                                                                                        }, id="ccsd  uhf fc: psi4",       marks=using("psi4_mp2qcsk")),
 
@@ -410,7 +410,7 @@ def test_mp2_energy_module(inp, dertype, basis, subjects, clsd_open_pmols, reque
         pytest.param({"call": "cfour",  "reference": "rohf", "fcae": "ae", "keywords": {"REFerence": "roHF", "SCF_CONV": 12, "CC_CONV": 12, "cc_program": "ecc"},                                                        }, id="ccsd rohf ae: cfour-ecc",  marks=using("cfour")),
       # pytest.param({"call": "cfour",  "reference": "rohf", "fcae": "ae", "keywords": {"reference": "rohf"},                                                                                                            }, id="ccsd rohf ae: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "rohf", "fcae": "ae", "keywords": {"contrl__scftyp": "rohf", "ccinp__ncore": 0, "ccinp__maxcc": 50},                                                                }, id="ccsd rohf ae: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"qc_module": "tce", "scf__rohf": True},                                                                                          }, id="ccsd rohf ae: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"qc_module": "tce", "scf__rohf": True, "scf__thresh": 1.0e-8},                                                                   }, id="ccsd rohf ae: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"scf__rohf": True},                                                                                                 "error": {0: _q3 }}, id="ccsd rohf ae: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "rohf", "fcae": "ae", "sdsc": "sd", "keywords": {"reference": "rohf", "qc_module": "ccenergy"},                                                                                   }, id="ccsd rohf ae: psi4",       marks=using("psi4_mp2qcsk")),  # TODO another way for ccenergy? (fc, too)
 
@@ -418,7 +418,7 @@ def test_mp2_energy_module(inp, dertype, basis, subjects, clsd_open_pmols, reque
         pytest.param({"call": "cfour",  "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"dropmo": [1], "REFerence": "roHF", "SCF_CONV": 12, "CC_CONV": 12, "orbitals": 0, "cc_program": "ecc"},                          }, id="ccsd rohf fc: cfour-ecc",  marks=using("cfour")),
       # pytest.param({"call": "cfour",  "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"dropmo": 1, "reference": "rohf", "orbitals": 0},                                                                                }, id="ccsd rohf fc: cfour",      marks=using("cfour")),
         pytest.param({"call": "gamess", "reference": "rohf", "fcae": "fc",              "keywords": {"contrl__scftyp": "rohf", "ccinp__iconv": 9, "scf__conv": 9},                                                       "wrong": {0: _w2 }}, id="ccsd rohf fc: gamess",     marks=using("gamess")),
-        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"tce__freeze": 1, "qc_module": "tce", "scf__rohf": True},                                                                        }, id="ccsd rohf fc: nwchem-tce", marks=using("nwchem")),
+        pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"tce__freeze": 1, "qc_module": "tce", "scf__rohf": True, "scf__thresh": 1.0e-8},                                                 }, id="ccsd rohf fc: nwchem-tce", marks=using("nwchem")),
         pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc",              "keywords": {"ccsd__freeze": 1, "scf__rohf": True},                                                                              "error": {0: _q3 }}, id="ccsd rohf fc: nwchem",     marks=using("nwchem")),
         pytest.param({"call": "psi4",   "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"e_convergence": 8, "r_convergence": 7, "freeze_core": True, "reference": "rohf", "qc_module": "ccenergy"},                      }, id="ccsd rohf fc: psi4",       marks=using("psi4_mp2qcsk")),
         # yapf: enable

From df5905055dda1c93fbd10749794e2e357315a8d4 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 27 Oct 2023 00:37:27 -0400
Subject: [PATCH 38/41] more

---
 .github/workflows/CI.yml             | 18 +++++-------------
 devtools/conda-envs/nwchem-cf.yaml   | 19 +++++++++++++++++++
 devtools/conda-envs/nwchem.yaml      |  2 --
 devtools/conda-envs/openmmrc.yaml    | 26 --------------------------
 devtools/conda-envs/opt-disp-cf.yaml |  2 +-
 5 files changed, 25 insertions(+), 42 deletions(-)
 create mode 100644 devtools/conda-envs/nwchem-cf.yaml
 delete mode 100644 devtools/conda-envs/openmmrc.yaml

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index ce11cf65b..d6af4712d 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -41,8 +41,7 @@ jobs:
             python-version: "3.12"
             label: Psi4-cf
             runs-on: windows-latest
-            #pytest: "-k 'not hes2'"
-            pytest: "-k 'scratch'"
+            pytest: "-k 'not hes2'"
 
           - conda-env: torchani
             python-version: 3.8
@@ -56,12 +55,6 @@ jobs:
             runs-on: ubuntu-latest
             pytest: ""
 
-          - conda-env: openmm
-            python-version: 3.11
-            label: OpenMM
-            runs-on: ubuntu-latest
-            pytest: ""
-
           - conda-env: xtb
             python-version: "3.10"
             label: xTB
@@ -76,15 +69,15 @@ jobs:
 
           - conda-env: nwchem
             python-version: 3.8
-            label: NWChem
+            label: NWChem70
             runs-on: ubuntu-20.04
             pytest: ""
             # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021
 
-          - conda-env: nwchem
+          - conda-env: nwchem-cf
             python-version: 3.12
             label: NWChem
-            runs-on: ubuntu-20.04
+            runs-on: ubuntu-latest
             pytest: ""
 
           - conda-env: mrchem
@@ -134,8 +127,7 @@ jobs:
         # note: any activate/deactivate use the conda cmd. other cmds use mamba cmd.
 
     - name: Special Config - NWChem
-      if: false
-      #if: "(matrix.cfg.label == 'NWChem')"
+      if: "(matrix.cfg.label == 'NWChem70')"
       run: |
         sudo apt-get -y install nwchem
 
diff --git a/devtools/conda-envs/nwchem-cf.yaml b/devtools/conda-envs/nwchem-cf.yaml
new file mode 100644
index 000000000..8f4683fcc
--- /dev/null
+++ b/devtools/conda-envs/nwchem-cf.yaml
@@ -0,0 +1,19 @@
+name: test
+channels:
+  - conda-forge
+dependencies:
+  - nwchem
+
+    # Core
+  - python
+  - pyyaml
+  - py-cpuinfo
+  - psutil
+  - qcelemental >=0.24.0
+  - pydantic>=1.0.0
+  - networkx>=2.4.0
+
+    # Testing
+  - pytest
+  - pytest-cov
+  - codecov
diff --git a/devtools/conda-envs/nwchem.yaml b/devtools/conda-envs/nwchem.yaml
index 8f4683fcc..e86623e79 100644
--- a/devtools/conda-envs/nwchem.yaml
+++ b/devtools/conda-envs/nwchem.yaml
@@ -2,8 +2,6 @@ name: test
 channels:
   - conda-forge
 dependencies:
-  - nwchem
-
     # Core
   - python
   - pyyaml
diff --git a/devtools/conda-envs/openmmrc.yaml b/devtools/conda-envs/openmmrc.yaml
deleted file mode 100644
index 128ad8907..000000000
--- a/devtools/conda-envs/openmmrc.yaml
+++ /dev/null
@@ -1,26 +0,0 @@
-name: test
-channels:
-  - conda-forge/label/openmm_rc
-  - conda-forge
-dependencies:
-  - rdkit
-  - openmm
-  - openff-toolkit
-  - openff-forcefields
-  - openmmforcefields
-  - geometric
-  - torsiondrive
-
-    # Core
-  - python
-  - pyyaml
-  - py-cpuinfo
-  - psutil
-  - qcelemental >=0.11.1
-  - pydantic >=1.8.2
-  - pint <0.22
-
-    # Testing
-  - pytest
-  - pytest-cov
-  - codecov
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
index 2a1e35caa..ff0fb1e09 100644
--- a/devtools/conda-envs/opt-disp-cf.yaml
+++ b/devtools/conda-envs/opt-disp-cf.yaml
@@ -22,7 +22,7 @@ dependencies:
   - py-cpuinfo
   - psutil
   - qcelemental >=0.26.0
-  - pydantic>=1.0.0
+  - pydantic=1.10.13
   - msgpack-python
 
     # Testing

From f73a33b242d043af35cdcadae6f93deaf6c46ffb Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 27 Oct 2023 01:24:16 -0400
Subject: [PATCH 39/41] log

---
 .github/workflows/CI.yml  | 4 ++--
 docs/source/changelog.rst | 2 ++
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index d6af4712d..3c149c7dc 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -41,7 +41,7 @@ jobs:
             python-version: "3.12"
             label: Psi4-cf
             runs-on: windows-latest
-            pytest: "-k 'not hes2'"
+            pytest: "-k 'not (hes2 or qchem)'"
 
           - conda-env: torchani
             python-version: 3.8
@@ -102,7 +102,7 @@ jobs:
             python-version: 3.11
             label: optimization-dispersion
             runs-on: windows-latest
-            pytest: "-k 'not hes2'"
+            pytest: "-k 'not (hes2 or qchem)'"
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
index c8f561c35..00aa9f247 100644
--- a/docs/source/changelog.rst
+++ b/docs/source/changelog.rst
@@ -49,9 +49,11 @@ Bug Fixes
   so a single job fills the node. Alter CPU count formula to return physical cores on Hyerthreading
   machines, affecting default ``ncores``. The net effect (both changes) for default cores running on
   Hyperthreading machines is unchanged. @cvsik, @loriab
+UNMERGED - (:pr:`433`) Turbomole, Q-Chem - Use raw strings when needed to avoid py312 warnings.
 
 Misc.
 +++++
+UNMERGED - (:pr:`433`) CI - Check py312 and some Windows lanes.
 
 MUST (Unmerged)
 +++++++++++++++

From c5ac871764e9fb3788b7c09a3b3064c669811c35 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 27 Oct 2023 13:54:50 -0400
Subject: [PATCH 40/41] new p4 packages

---
 .github/workflows/CI.yml        | 2 +-
 devtools/conda-envs/psi-cf.yaml | 5 +----
 docs/source/changelog.rst       | 1 -
 3 files changed, 2 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 3c149c7dc..f667425b5 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -39,7 +39,7 @@ jobs:
 
           - conda-env: psi-cf
             python-version: "3.12"
-            label: Psi4-cf
+            label: Psi4-1.8
             runs-on: windows-latest
             pytest: "-k 'not (hes2 or qchem)'"
 
diff --git a/devtools/conda-envs/psi-cf.yaml b/devtools/conda-envs/psi-cf.yaml
index e179d7f5e..e28e200ad 100644
--- a/devtools/conda-envs/psi-cf.yaml
+++ b/devtools/conda-envs/psi-cf.yaml
@@ -2,17 +2,14 @@ name: test
 channels:
   - conda-forge
   - conda-forge/label/libint_dev
-  - psi4/label/testing
 dependencies:
-  - psi4
+  - psi4=1.8
 
     # Core
   - python
   - pyyaml
   - py-cpuinfo
   - psutil
-  - qcelemental >=0.27.0
-  - pydantic>=1.10.13
   - msgpack-python
 
     # Testing
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
index 00aa9f247..0b25fcee7 100644
--- a/docs/source/changelog.rst
+++ b/docs/source/changelog.rst
@@ -57,7 +57,6 @@ UNMERGED - (:pr:`433`) CI - Check py312 and some Windows lanes.
 
 MUST (Unmerged)
 +++++++++++++++
-- (:pr:`433`)
 
 
 v0.28.1 / 2023-08-18

From bde053c23f4e5c030ceb08247ca0e15b09636da9 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 27 Oct 2023 14:15:37 -0400
Subject: [PATCH 41/41] remove lane

---
 .github/workflows/CI.yml | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index f667425b5..25b331cf5 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -31,12 +31,6 @@ jobs:
             runs-on: ubuntu-latest
             pytest: ""
 
-          - conda-env: psi-cf
-            python-version: "3.12"
-            label: Psi4-cf
-            runs-on: ubuntu-latest
-            pytest: ""
-
           - conda-env: psi-cf
             python-version: "3.12"
             label: Psi4-1.8