excuse old psi4

MolSSI · Jan 28, 2025 · 81b1b70 · 81b1b70
1 parent 77a8311
commit 81b1b70
Show file tree

Hide file tree

Showing 4 changed files with 25 additions and 4 deletions.
diff --git a/devtools/conda-envs/openmm.yaml b/devtools/conda-envs/openmm.yaml
@@ -7,7 +7,7 @@ dependencies:
   - openff-toolkit
   - openff-forcefields
   - openmmforcefields
-  - geometric
+  - geometric=1.0
   - torsiondrive
 
     # Core

diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -28,6 +28,26 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
+v0.32.0 / 2025-MM-DD (Unreleased)
+--------------------
+
+Breaking Changes
+++++++++++++++++
+
+New Features
+++++++++++++
+- UNMERGED (:pr:``) Psi4, CFOUR, NWChem - Demonstrated running energies and gradients with addition point charges. @loriab
+
+Enhancements
+++++++++++++
+
+Bug Fixes
++++++++++
+
+Misc.
++++++
+
+
 v0.31.0 / 2025-01-17
 --------------------
 

diff --git a/qcengine/programs/tests/test_charges.py b/qcengine/programs/tests/test_charges.py
@@ -41,14 +41,14 @@
             "psi4",
             "6-31G*",
             {"function_kwargs": {"external_potentials": h2o_extern_bohr_qxyz}},
-            marks=using("psi4"),
+            marks=using("psi4_fnkwarg"),
         ),
         pytest.param(
             "h2o_ee_conv",
             "psi4",
             "6-31G*",
             {"scf_type": "direct", "function_kwargs": {"external_potentials": h2o_extern_bohr_qxyz}},
-            marks=using("psi4"),
+            marks=using("psi4_fnkwarg"),
         ),
         pytest.param("h2o_plain_conv", "nwchem", "6-31G*", {}, marks=using("nwchem")),
         pytest.param(
@@ -85,7 +85,7 @@
             "psi4",
             "6-31G",
             {"scf_type": "direct", "function_kwargs": {"external_potentials": ne2_extern_bohr_qxyz}},
-            marks=using("psi4"),
+            marks=using("psi4_fnkwarg"),
         ),
         pytest.param("ne2_plain_conv", "nwchem", "6-31G", {}, marks=using("nwchem")),
         pytest.param(

diff --git a/qcengine/testing.py b/qcengine/testing.py
@@ -180,6 +180,7 @@ def get_job(self):
     "psi4_runqcsk": is_program_new_enough("psi4", "1.4a2.dev160"),
     "psi4_mp2qcsk": is_program_new_enough("psi4", "1.4a2.dev580"),
     "psi4_derqcsk": is_program_new_enough("psi4", "1.5a1.dev117"),
+    "psi4_fnkwarg": is_program_new_enough("psi4", "1.7"),
     "qcdb": which_import("qcdb", return_bool=True),
     "qchem": is_program_new_enough("qchem", "5.1"),
     "qcmanybody": which_import("qcmanybody", return_bool=True),