pixi.toml

[project]
name = "openmm_fts"
channels = ["conda-forge", "omnia"]
platforms = ["linux-64", "osx-arm64", "osx-64"]

[dependencies]
python = ">=3.8"
numpy = "*"
scipy = "*"
matplotlib = "*"
h5py = "*"
numba = "*"
mdtraj = "*"
openmm = "*"
openmmtools = "*"
mpi4py = "*"
gsd = "*"

[pypi-dependencies]
openmm_fts = { path = ".", editable = true }
openmm_csvr = { git = "https://github.com/cbatton/openmm_csvr.git" }

[environments]
default = { solve-group = "default" }
dev = { features = ["dev"], solve-group = "default" }

[feature.dev.tasks]
fmt = { cmd = "ruff format" }
lint = { cmd = "ruff check --fix" }
types = { cmd = "mypy src/omm_fts" }
test = { cmd = "pytest" }
all = { depends-on = ["fmt", "lint", "types", "test"] }

[feature.dev.dependencies]
pytest = ">=8.3"
pytest-cov = ">=6.0"
ruff = ">=0.11"
mypy = ">=1.15"
pre-commit = ">=4.2"