diff --git a/.github/workflows/Lint.yml b/.github/workflows/Lint.yml index 83148fbf..57160a66 100644 --- a/.github/workflows/Lint.yml +++ b/.github/workflows/Lint.yml @@ -30,7 +30,7 @@ jobs: python -m pip install -e '.[lint]' - name: Print code formatting with black (hints here if next step errors) - run: black --diff . + run: black qcengine --diff . - name: Lint shell: bash diff --git a/qcengine/programs/cfour/keywords.py b/qcengine/programs/cfour/keywords.py index 86df8352..fc60c24e 100644 --- a/qcengine/programs/cfour/keywords.py +++ b/qcengine/programs/cfour/keywords.py @@ -63,14 +63,16 @@ def format_keyword(keyword: str, val: Any) -> Tuple[str, str]: # * 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", + "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" - ]: + 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