pixi.toml

[workspace]
authors = ["Sabari Kumar <sabarinkumar@gmail.com>"]
channels = ["conda-forge"]
name = "Spring2026_MLForChemicalSystems"
platforms = ["linux-64"]
version = "0.1.0"

[tasks]

[dependencies]
pytorch = ">=2.10.0,<3"
torchvision = ">=0.25.0,<0.26"
torchaudio = ">=2.10.0,<3"
ipykernel = ">=7.2.0,<8"
pip = ">=26.0.1,<27"
jupyterlab = ">=4.5.5,<5"
biopython = ">=1.86,<2"
pandas = ">=3.0.1,<4"
matplotlib = ">=3.10.8,<4"
mdanalysis = ">=2.10.0,<3"
rdkit = ">=2025.9.6,<2026"
mdshare = ">=0.4.2,<0.5"

[feature.md-demo]
channels = ["conda-forge", "main", "r", "msys2"]

[feature.md-demo.dependencies]
openmm = ">=8.1"
openmmforcefields = ">=0.13"
openff-toolkit = ">=0.16"
openff-interchange = ">=0.3"
openff-units = "*"
cuda-version = "12.8.*"
openmm-ml = ">=1.1"
pytorch = ">=2.1"
openmm-torch = "*"
nnpops = "*"
mdanalysis = ">=2.7"
tidynamics = "*"
numpy = "*"
scipy = "*"
matplotlib = "*"
jupyter = "*"
ipykernel = "*"
tqdm = "*"
nglview = "*"

[feature.md-demo.pypi-dependencies]
mace-torch = "*"

[environments]
md-demo = { features = ["md-demo"], no-default-feature = true }

[system-requirements]
cuda = "12.4"