cfour basis fixes

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 +59,20 @@ 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_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