repair CI

.github/workflows/CI.yml

@@ -119,15 +119,13 @@ jobs:
         fetch-depth: 0
 
     - name: Create Environment
-      uses: conda-incubator/setup-miniconda@v2
+      uses: conda-incubator/setup-miniconda@v3
       with:
         activate-environment: test
         environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
         python-version: ${{ matrix.cfg.python-version }}
         auto-activate-base: false
         show-channel-urls: true
-        miniforge-variant: Mambaforge
-        use-mamba: true
         add-pip-as-python-dependency: true
         # note: conda-forge chnl req'd for Mambaforge, but we'll spec in file, not here `channels: conda-forge,...`
         # note: any activate/deactivate use the conda cmd. other cmds use mamba cmd.
@@ -163,8 +161,8 @@ jobs:
 
     - name: Environment Information
       run: |
-        mamba info
-        mamba list
+        conda info
+        conda list
 
     - name: Install QCEngine
       run: |
@@ -206,21 +204,19 @@ jobs:
     - uses: actions/checkout@v3
 
     - name: Create Environment
-      uses: conda-incubator/setup-miniconda@v2
+      uses: conda-incubator/setup-miniconda@v3
       with:
         activate-environment: test
         environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
         python-version: ${{ matrix.cfg.python-version }}
         auto-activate-base: false
-        miniforge-variant: Mambaforge
-        use-mamba: true
         add-pip-as-python-dependency: true
         channels: conda-forge
 
     - name: Environment Information
       run: |
-        mamba info
-        mamba list --show-channel-urls
+        conda info
+        conda list --show-channel-urls
 
     - name: Build Documentation
       run: |

devtools/conda-envs/mace.yaml

@@ -11,7 +11,7 @@ dependencies:
   - pydantic>=1.0.0
 
   # mace deps
-  - pymace
+  - pymace=0.3.6
   - numpy<2.0  # until conda package imposes
 
     # Testing

docs/source/changelog.rst

@@ -1,7 +1,7 @@
 Changelog
 =========
 
-.. vX.Y.0 / 2024-MM-DD (Unreleased)
+.. vX.Y.0 / 2025-MM-DD (Unreleased)
 .. --------------------
 ..
 .. Breaking Changes
@@ -28,6 +28,28 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
+v0.31.0 / 2025-MM-DD (Unreleased)
+--------------------
+
+Breaking Changes
+++++++++++++++++
+
+New Features
+++++++++++++
+
+Enhancements
+++++++++++++
+- (:pr:`463`) Maint - Pin to QCElemental <0.70 since we now know QCSchema v2 release schedule.
+- (:pr:`463`) MACE - New v0.3.9 release yields a pytorch error, so recommend pymace=0.3.6 .
+
+Bug Fixes
++++++++++
+
+Misc.
++++++
+- (:pr:`457`) Docs - Fix auto-numbering on a documentation page. @mikemhenry
+
+
 v0.30.0 / 2024-06-25
 --------------------
 

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,<0.30.0", "pydantic>=1.8.2"],
+        install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.70.0", "pydantic>=1.8.2"],
         entry_points={"console_scripts": ["qcengine=qcengine.cli:main"]},
         extras_require={
             "docs": [