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

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

# All core dependencies needed to build and run sire.
# The generate_recipe.py script categorises these into build/host/run
# sections when generating the rattler-build recipe.
[dependencies]
python = "*"
cmake = ">=3.30.0"
git = "*"
pybind11 = "*"
gsl = "*"
lazy_import = "*"
libboost-devel = "*"
libboost-python-devel = "*"
libcblas = "*"
libnetcdf = "*"
librdkit-dev = ">2024.09.6"
openmm = ">=8.1"
pandas = "*"
qt-main = "*"
rich = "*"
tbb = "*"
tbb-devel = "*"

# Unix build tools
[target.linux-64.dependencies]
make = "*"
libtool = "*"
sysroot_linux-64 = "==2.17"
kartograf = ">=1.0.0"
gemmi = ">=0.6.4,<0.7.0"

# Host dependencies for local source builds (not used by generate_recipe.py)
[target.linux-64.host-dependencies]
sysroot_linux-64 = ">=2.34"
c-compiler = "*"
cxx-compiler = "*"

[target.linux-aarch64.dependencies]
make = "*"
libtool = "*"
kartograf = ">=1.0.0"

[target.linux-aarch64.host-dependencies]
c-compiler = "*"
cxx-compiler = "*"

[target.osx-arm64.dependencies]
make = "*"
libtool = "*"
kartograf = ">=1.0.0"
gemmi = ">=0.6.4,<0.7.0"

[target.osx-arm64.host-dependencies]
c-compiler = "*"
cxx-compiler = "*"

[target.win-64.dependencies]
gemmi = ">=0.6.4,<0.7.0"

[target.win-64.host-dependencies]
c-compiler = "*"
cxx-compiler = "*"

# =============================================================================
# OBS (OpenBioSim) feature
# Dependencies for downstream OpenBioSim packages (biosimspace, ghostly, loch, somd2).
# =============================================================================
[feature.obs.dependencies]
# biosimspace
configargparse = "*"
ipywidgets = "*"
kcombu_bss = "*"
lomap2 = "*"
nglview = "*"
openff-interchange-base = "*"
openff-toolkit-base = "*"
parmed = "*"
py3dmol = "*"
pydot = "*"
pygtail = "*"
pyyaml = "*"
# somd2
loguru = "*"
numba = "*"
nvidia-ml-py = "*"

[feature.obs.target.linux-64.dependencies]
# biosimspace
ambertools = ">=22"
gromacs = "*"
alchemlyb = "*"
mdtraj = "*"
mdanalysis = "*"
openff-nagl = "*"
# loch
pyopencl = "*"
pycuda = "*"

[feature.obs.target.linux-aarch64.dependencies]
gromacs = "*"
openff-nagl = "*"
# ambertools, alchemlyb, mdtraj, mdanalysis not available on linux-aarch64

[feature.obs.target.osx-arm64.dependencies]
ambertools = ">=22"
# gromacs not available on osx-arm64
alchemlyb = "*"
mdtraj = "*"
mdanalysis = "*"
openff-nagl = "*"
# loch
pyopencl = "*"

[feature.obs.target.win-64.dependencies]
# ambertools and gromacs not available on Windows
alchemlyb = "*"
mdtraj = "*"
mdanalysis = "*"
# loch
pycuda = "*"
pyopencl = "*"

# =============================================================================
# EMLE (emle-engine) feature
# =============================================================================
[feature.emle.dependencies]
ase = "*"
loguru = "*"
pygit2 = "*"
pyyaml = "*"

[feature.emle.target.linux-64.dependencies]
ambertools = ">=22"
deepmd-kit = "*"
nnpops = "*"
pytorch = "*"

[feature.emle.target.linux-aarch64.dependencies]
pytorch = "*"
# ambertools, deepmd-kit, nnpops not available on linux-aarch64

[feature.emle.target.osx-arm64.dependencies]
ambertools = ">=22"
deepmd-kit = "*"
nnpops = "*"
pytorch = "*"
torchani = "*"
xtb-python = "*"

# EMLE has no Windows-specific deps (ambertools, pytorch etc. excluded on Windows)

# =============================================================================
# Test feature
# =============================================================================
[feature.test.dependencies]
black = "*"
pytest = "*"
rdkit = ">=2023.0.0"

[feature.test.target.linux-64.dependencies]
kartograf = ">=1.0.0"
gemmi = ">=0.6.4,<0.7.0"

[feature.test.target.linux-aarch64.dependencies]
kartograf = ">=1.0.0"

[feature.test.target.osx-arm64.dependencies]
kartograf = ">=1.0.0"
gemmi = ">=0.6.4,<0.7.0"

[feature.test.target.win-64.dependencies]
gemmi = ">=0.6.4,<0.7.0"

# kartograf excluded from Windows test deps

# =============================================================================
# Lint feature (local development only, not included in recipes)
# =============================================================================
[feature.lint.dependencies]
pre-commit = "*"
rattler-build = "*"
ruff = "*"

# =============================================================================
# Environments
# =============================================================================
[environments]
default = []
obs = ["obs"]
emle = ["emle"]
full = ["obs", "emle"]
test = ["test"]
dev = ["obs", "emle", "test", "lint"]

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