dimsim/pixi.toml at main · openforcefield/dimsim · GitHub

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[workspace]
name = "dimsim"
channels = [ "conda-forge"]
platforms = [ "linux-64", "osx-arm64" ]

[tasks]
run_mypy = "python -m mypy -p 'dimsim'"
run_tests = "python -m pytest -v --cov=dimsim --cov-config=pyproject.toml --cov-append --cov-report=xml --color=yes dimsim/_tests"

[pypi-dependencies]
pydantic = "*"
pyyaml = "*"
numpy = "*"
setuptools_scm = "*"
distributed = "*"
openmm = "==8.4.*"
rdkit = "==2023.*"
sqlmodel = "*"
dask = "*"
dask-jobqueue = "*"
dask-kubernetes = "*"
rdkit-stubs = "*"
dimsim = { path = ".", editable = true }

[dependencies]
openmm = "8.4.*" # need to help Pixi, since conda solve constraints PyPI solve
openff-toolkit = "0.18.*"
openff-interchange = "0.5.*"
openff-nagl-base = "*"
openff-nagl-models = "*"
openmmtools = "*"
pytorch = "*"
smee = "*"
descent = "*"

[environments]
py312 = [ "py312", "test", "typing" ]
py312openeye = [ "py312", "openeye", "test", "typing" ]
dev = [ "py312", "openeye", "test", "typing", "dev" ]

[feature.dev.dependencies]
openff-packmol = "*"
openff-evaluator-base = "*"
pymol-open-source = "*"

[feature.dev.pypi-dependencies]
pre-commit = "*"
ipython = "*"
ipdb = "*"
parsl = "*"
ruff = "*"

[feature.openeye]
channels = [ "openeye", "conda-forge" ]
dependencies = { openeye-toolkits = "*" }

[feature.py312.dependencies]
python = "3.12.*"

[feature.test.pypi-dependencies]
pytest = "*"
pytest-cov = "*"
pytest-xdist = "*"
pytest-randomly = "*"

[feature.typing.pypi-dependencies]
mypy = "*"
types-PyYAML = "*"
types-requests = "*"