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Example Pixi environment for CUDA accelerated GROMACS and PyTorch
Raw
.gitattributes
# SCM syntax highlighting & preventing 3-way merges
pixi.lock merge=binary linguist-language=YAML linguist-generated=true
Raw
.gitignore
# pixi environments
.pixi/*
!.pixi/config.toml
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README.md

CUDA accelerated GROMACS and PyTorch Pixi example

Setup

  1. Install Pixi and restart your shell
  2. Clone this Git repository
  3. Run pixi install --all
  4. Run pixi shell -e gromacs

Environments

  • Environment overview
$ pixi info
...

Environments
------------
        Environment: default
           Features: default
           Channels: conda-forge
   Dependency count: 0
   Target platforms: linux-64, osx-arm64, win-64
    Prefix location: /tmp/lisa-example/.pixi/envs/default
System requirements: cuda = "12.6"

        Environment: gromacs
           Features: gromacs, default
           Channels: conda-forge
   Dependency count: 4
       Dependencies: cxx-compiler, gromacs, cuda-version, cuda-compiler
   Target platforms: win-64, osx-arm64, linux-64
    Prefix location: /tmp/lisa-example/.pixi/envs/gromacs
System requirements: cuda = "12.6"

        Environment: pytorch
           Features: pytorch, default
           Channels: conda-forge
   Dependency count: 2
       Dependencies: pytorch-gpu, cuda-version
   Target platforms: osx-arm64, win-64, linux-64
    Prefix location: /tmp/lisa-example/.pixi/envs/pytorch
System requirements: cuda = "12.6"
  • CUDA accelerated and MPI enabled GROMACS (Linux only)
$ pixi list -e gromacs gromacs
Environment: gromacs
Package  Version  Build                        Size      Kind   Source
gromacs  2025.3   mpi_openmpi_cuda_h550cf53_0  57.7 MiB  conda  https://conda.anaconda.org/conda-forge/
  • CUDA accelrated PyTorch for x86 Linux and Windows
$ pixi list -e pytorch --platform linux-64 torch
Environment: pytorch
Package      Version  Build                           Size       Kind   Source
libtorch     2.7.1    cuda126_mkl_hc2b21a2_300        532.5 MiB  conda  https://conda.anaconda.org/conda-forge/
pytorch      2.7.1    cuda126_mkl_py313_he20fe19_300  28.1 MiB   conda  https://conda.anaconda.org/conda-forge/
pytorch-gpu  2.7.1    cuda126_mkl_ha999a5f_300        46.6 KiB   conda  https://conda.anaconda.org/conda-forge/
$ pixi list -e pytorch --platform win-64 torch
Environment: pytorch
Package      Version  Build                           Size       Kind   Source
libtorch     2.7.1    cuda126_mkl_h4be6f90_300        439.5 MiB  conda  https://conda.anaconda.org/conda-forge/
pytorch      2.7.1    cuda126_mkl_py313_h3827b93_300  26.5 MiB   conda  https://conda.anaconda.org/conda-forge/
pytorch-gpu  2.7.1    cuda126_mkl_h5f20963_300        47.3 KiB   conda  https://conda.anaconda.org/conda-forge/
Raw
pixi.lock
version: 6
environments:
default:
channels:
- url: https://conda.anaconda.org/conda-forge/
packages: {}
gromacs:
channels:
- url: https://conda.anaconda.org/conda-forge/
packages:
linux-64:
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- conda: https://conda.anaconda.org/conda-forge/linux-64/attr-2.5.2-h39aace5_0.conda
- conda: https://conda.anaconda.org/conda-forge/linux-64/binutils-2.44-h4852527_2.conda
- conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_impl_linux-64-2.44-hdf8817f_2.conda
- conda: https://conda.anaconda.org/conda-forge/linux-64/binutils_linux-64-2.44-h4852527_2.conda
- conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda
- conda: https://conda.anaconda.org/conda-forge/linux-64/c-compiler-1.10.0-h2b85faf_0.conda
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Raw
pixi.toml
[workspace]
channels = ["conda-forge"]
name = "lisa-example"
platforms = ["linux-64", "osx-arm64", "win-64"]
version = "0.1.0"
[tasks]
[dependencies]
[system-requirements]
cuda = "12.6"
[feature.gromacs.target.linux-64.dependencies]
cxx-compiler = ">=1.10.0,<2"
gromacs = { version = ">=2025.3,<2026", build = "mpi_openmpi*" }
cuda-version = "12.6.*"
cuda-compiler = ">=12.6.3,<13"
[feature.pytorch.target.linux-64.dependencies]
pytorch-gpu = ">=2.7.1,<3"
cuda-version = "12.6.*"
[feature.pytorch.target.win-64.dependencies]
pytorch-gpu = ">=2.7.1,<3"
cuda-version = "12.6.*"
[environments]
gromacs = ["gromacs"]
pytorch = ["pytorch"]
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