biosimspace/pixi.toml at devel · OpenBioSim/biosimspace · GitHub

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[workspace]
name = "biosimspace"
channels = ["conda-forge", "openbiosim/label/dev"]
platforms = ["linux-64", "linux-aarch64", "osx-arm64", "win-64"]

[dependencies]
python = ">=3.10"
configargparse = "*"
ipywidgets = "*"
kcombu_bss = "*"
lazy_import = "*"
loguru = "*"
lomap2 = "*"
networkx = "*"
nglview = "*"
openff-interchange-base = "*"
openff-toolkit-base = "*"
parmed = "*"
pyarrow = "*"
py3dmol = "*"
pydot = "*"
pygtail = "*"
pyyaml = "*"
rdkit = "*"

[target.linux-64.dependencies]
# main
#sire = ">=2025.4.0,<2025.5.0"
# devel
sire = "==2026.1.0.dev"
ambertools = ">=22"
gromacs = "*"
alchemlyb = "*"
mdtraj = "*"
mdanalysis = "*"


[target.linux-aarch64.dependencies]
gromacs = "*"

[target.osx-arm64.dependencies]
# main
#sire = ">=2025.4.0,<2025.5.0"
# devel
sire = "==2026.1.0.dev"
ambertools = ">=22"
alchemlyb = "*"
mdtraj = "*"
mdanalysis = "*"

[target.win-64.dependencies]
# main
#sire = ">=2025.4.0,<2025.5.0"
# devel
sire = "==2026.1.0.dev"
alchemlyb = "*"
mdtraj = "*"
mdanalysis = "*"

[feature.test.dependencies]
pytest = "*"

[feature.lint.dependencies]
pre-commit = "*"
rattler-build = "*"
ruff = "*"

[environments]
default = []
test = ["test"]
dev = ["test", "lint"]

[activation]
scripts = ["pixi.sh"]