diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 5dca34d7..29e0ef2b 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,10 +8,11 @@ ci: repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.0.292 + rev: v0.1.3 hooks: - id: ruff args: [--fix, --ignore, D] + - id: ruff-format - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.5.0 @@ -21,13 +22,8 @@ repos: - id: end-of-file-fixer - id: trailing-whitespace - - repo: https://github.com/psf/black - rev: 23.9.1 - hooks: - - id: black - - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.5.1 + rev: v1.6.1 hooks: - id: mypy additional_dependencies: [types-requests] diff --git a/custodian/qchem/handlers.py b/custodian/qchem/handlers.py index 28e0e510..5af315cb 100644 --- a/custodian/qchem/handlers.py +++ b/custodian/qchem/handlers.py @@ -126,9 +126,7 @@ def correct(self): elif int(self.qcinp.rem.get("geom_opt_max_cycles", 50)) < self.geom_max_cycles: self.qcinp.rem["geom_opt_max_cycles"] = self.geom_max_cycles if str(self.qcinp.rem.get("geom_opt2", "none")) == "3" or self.outdata["version"] == "6": - self.qcinp.geom_opt[ # pylint: disable=unsupported-assignment-operation - "maxiter" - ] = self.geom_max_cycles + self.qcinp.geom_opt["maxiter"] = self.geom_max_cycles # pylint: disable=unsupported-assignment-operation actions.append({"geom_max_cycles:": self.geom_max_cycles}) if "molecule_from_last_geometry" in self.outdata: self.qcinp.molecule = self.outdata.get("molecule_from_last_geometry") @@ -194,9 +192,7 @@ def correct(self): elif self.outdata["version"] == "6" and self.qcinp.rem.get("geom_opt_driver", "libopt3") != "optimize": if self.qcinp.geom_opt["coordinates"] == "redundant": - self.qcinp.geom_opt[ # pylint: disable=unsupported-assignment-operation - "coordinates" - ] = "delocalized" + self.qcinp.geom_opt["coordinates"] = "delocalized" # pylint: disable=unsupported-assignment-operation actions.append({"coordinates": "delocalized"}) if self.qcinp.geom_opt.get("initial_hessian", "none") != "read": self.qcinp.geom_opt["initial_hessian"] = "model" diff --git a/pyproject.toml b/pyproject.toml index d5726d51..40a6b42b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,3 @@ -[tool.black] -line-length = 120 - [tool.ruff] target-version = "py38" line-length = 120 @@ -71,7 +68,7 @@ no_implicit_optional = false [tool.codespell] ignore-words-list = "ot,atomate" - +check-filenames = true [tool.coverage.run] relative_files = true diff --git a/setup.py b/setup.py index ce3c0606..a2ba1d8d 100644 --- a/setup.py +++ b/setup.py @@ -16,7 +16,6 @@ extras_require={ "vasp, nwchem, qchem": ["pymatgen>=2019.8.23"], "dev": [ - "black", "mypy", "pre-commit", "pytest-cov",