cfour basis fixes (#465)

* cfour basis fixes

* link check

* lint

* try releasing openmm and pint pin

* modern openmm

.github/workflows/CI.yml

@@ -49,6 +49,12 @@ jobs:
             runs-on: ubuntu-latest
             pytest: ""
 
+          - conda-env: openmm
+            python-version: 3.12
+            label: OpenMM
+            runs-on: ubuntu-latest
+            pytest: ""
+
           - conda-env: xtb
             python-version: "3.10"
             label: xTB

.github/workflows/Lint.yml

@@ -29,6 +29,9 @@ jobs:
         python -m pip install --upgrade pip
         python -m pip install -e '.[lint]'
 
+    - name: Print code formatting with black (hints here if next step errors)
+      run: black qcengine --diff .
+
     - name: Lint
       shell: bash
       run: black qcengine --check

devtools/conda-envs/openmm.yaml

@@ -17,7 +17,7 @@ dependencies:
   - psutil
   - qcelemental >=0.11.1
   - pydantic >=1.8.2
-  - pint <0.22
+  # - pint <0.22  # needed for a while see #416
 
     # Testing
   - pytest

docs/source/changelog.rst

@@ -41,6 +41,8 @@ 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 .
+- (:pr:`464`, :issue:`447`) CFOUR - Allow CC-PVDZ alias basis specification. Also fix the PwCVXZ
+  basis keyword. @philipmnel
 
 Bug Fixes
 +++++++++

qcengine/programs/cfour/keywords.py

@@ -59,6 +59,22 @@ def format_keyword(keyword: str, val: Any) -> Tuple[str, str]:
     ]:
         text = str(val.lower())
 
+    # Transform the basis sets that *must* be mixedcase
+
+    # * manual: (keyword is cc-pVXZ or PVXZ, where X = D, T, Q, 5, and 6, respectively)
+    elif keyword in ["CFOUR_BASIS", "BASIS"] and val.upper() in [
+        "CC-PVDZ",
+        "CC-PVTZ",
+        "CC-PVQZ",
+        "CC-PV5Z",
+        "CC-PV6Z",
+    ]:
+        text = val[:4].lower() + val[4:].upper()
+
+    # manual: (keyword is PwCVXZ, where X = D, T, and Q, respectively)
+    elif keyword in ["CFOUR_BASIS", "BASIS"] and val.upper() in ["PWCVDZ", "PWCVTZ", "PWCVQZ"]:
+        text = "Pw" + val[3:].upper()
+
     # Transform the methods that *must* be mixed case
     elif keyword in ["CFOUR_CALC_LEVEL", "CALC_LEVEL"] and val.upper() == "CCSDT-1B":
         text = "CCSDT-1b"

qcengine/programs/tests/test_dftd3_mp2d.py

@@ -44,7 +44,7 @@ def test_dftd3_error():
         input_data["driver"] = "properties"
         ret = qcng.compute(input_data, "dftd3", raise_error=True)
 
-    assert "Driver properties not implemented" in str(exc.value)
+    assert "properties not implemented" in str(exc.value)
 
     # Test extension
     with pytest.raises(qcng.exceptions.InputError) as exc:

qcengine/programs/tests/test_standard_suite_hf.py

@@ -35,6 +35,7 @@ def nh2():
 @pytest.mark.parametrize(
     "program,basis,keywords",
     [
+        pytest.param("cfour", "cC-pvdZ", {"scf_conv": 12}, marks=using("cfour")),  # test basis handling, not results
         pytest.param("cfour", "aug-pvdz", {"scf_conv": 12}, marks=using("cfour")),
         pytest.param("cfour", "aug-pvdz", {}, marks=using("cfour")),
         pytest.param(
@@ -66,6 +67,9 @@ def test_sp_hf_rhf(program, basis, keywords, h2o):
     assert "provenance" in res
     assert res["success"] is True
 
+    if basis == "cC-pvdZ":
+        return
+
     # aug-cc-pvdz
     scf_tot = -76.0413815332