diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 1bef8d9..dee72de 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -37,7 +37,6 @@ jobs: - name: Install dependencies run: | pip install numpy - pip install mace@git+https://github.com/ACEsuit/mace pip install --quiet -r requirements.txt -r requirements-ci.txt pip install -e '.[models]' - name: pytest diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index e39eecd..d7e62af 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -6,7 +6,7 @@ ci: repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.1.9 + rev: v0.1.11 hooks: - id: ruff args: [--fix] diff --git a/matcalc/neb.py b/matcalc/neb.py index e069166..9b69ff0 100644 --- a/matcalc/neb.py +++ b/matcalc/neb.py @@ -58,7 +58,7 @@ def __init__( @classmethod def from_end_images( - cls, + cls: type[NEBCalc], start_struct: Structure, end_struct: Structure, calculator: str | Calculator = "M3GNet-MP-2021.2.8-DIRECT-PES", diff --git a/pyproject.toml b/pyproject.toml index 40d3be7..ee9bec6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -43,9 +43,7 @@ dependencies = ["ase", "joblib", "phonopy", "pymatgen"] version = "0.0.4" [project.optional-dependencies] -models = ["chgnet", "matgl>=0.9.0"] -# can't add "mace@git+https://github.com/ACEsuit/mace" due to requires_dist Error: -# Can't have direct dependency on git repo when attempting PyPI upload +models = ["chgnet", "mace-torch", "matgl>=0.9.0"] [tool.setuptools] packages = ["matcalc"] @@ -56,9 +54,7 @@ line-length = 120 select = ["ALL"] ignore = [ "ANN101", - "ANN102", "ANN401", - "B019", # functools.lru_cache on methods can lead to memory leaks "COM812", # trailing comma missing "D105", # Missing docstring in magic method "D205", # 1 blank line required between summary line and description