avoid geometric 1.1

MolSSI · Jan 28, 2025 · a359e8d · a359e8d
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Showing 3 changed files with 11 additions and 7 deletions.
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
@@ -11,7 +11,7 @@ dependencies:
   - dftd3-python
   - dftd4-python
   - gcp-correction
-  - geometric
+  - geometric=1.0
   - optking
   - pymdi
   - qcmanybody

diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -36,10 +36,17 @@ Breaking Changes
 
 New Features
 ++++++++++++
-- UNMERGED (:pr:``) Psi4, CFOUR, NWChem - Demonstrated running energies and gradients with addition point charges. @loriab
+- UNMERGED (:pr:`470`) Psi4, CFOUR, NWChem - Demonstrated running energies and gradients with additional
+  point charges. @loriab
 
 Enhancements
 ++++++++++++
+- UNMERGED (:pr:`470`) CFOUR - Adapted gradient parsing to handle point charges. Adapted options parsing
+  to allow `%<something>*` sections. @loriab
+- UNMERGED (:pr:`470`) NWChem - Adapted options parsing for nested arrays, particularly for `bq` section.
+  Use "data", e.g., `bq__data` to fill in keywordless lines into blocks.
+- UNMERGED (:pr:`470`) NWChem - Broaden allowing autoz, noautoz, center, nocenter, autosym, noautosym
+  keywords for molecule.
 
 Bug Fixes
 +++++++++

diff --git a/qcengine/programs/tests/test_charges.py b/qcengine/programs/tests/test_charges.py
@@ -1,6 +1,3 @@
-import pprint
-import re
-
 import numpy as np
 import pytest
 import qcelemental as qcel
@@ -120,9 +117,9 @@
 def test_simple_external_charges(driver, variation, program, basis, keywords, request):
 
     h2o_bohr = [-1.47172438, 0.0, 2.14046066, -1.25984639, 1.44393784, 3.22442268, -1.25984639, -1.44393784, 3.22442079]
-    mol_ang = [-0.778803, 0.000000, 1.132683, -0.666682, 0.764099, 1.706291, -0.666682, -0.764099, 1.706290]
+    # h2o_ang = [-0.778803, 0.000000, 1.132683, -0.666682, 0.764099, 1.706291, -0.666682, -0.764099, 1.706290]
     ne2_bohr = [0.0, 0.0, 1.8897261254578281, 0.0, 0.0, 0.0]
-    ne2_ang = [0.0, 0.0, 1.0, 0.0, 0.0, 0.0]
+    # ne2_ang = [0.0, 0.0, 1.0, 0.0, 0.0, 0.0]
 
     water = qcel.models.Molecule(geometry=h2o_bohr, symbols=["O", "H", "H"], fix_com=True, fix_orientation=True)
     ne2 = qcel.models.Molecule(