Spring2026_MLForChemicalSystems/environment.yml at main · SabariKumar/Spring2026_MLForChemicalSystems · GitHub

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name: md-demo
channels:
  - conda-forge
  - defaults
dependencies:
  # Core MD engine
  - openmm >=8.1
  - openmmforcefields >=0.13
  - openff-toolkit >=0.16
  - openff-interchange >=0.3
  - openff-units

  # CUDA — pin to match your driver (check what nvidia-smi shows on your machine, e.g. "CUDA Version: 12.8")
  # Without this, the solver may pick other CUDA packages that produce "CUDA_ERROR_UNSUPPORTED_PTX_VERSION" at runtime.
  - cuda-version 12.8.*

  # Machine-learning potential support
  - openmm-ml >=1.1
  - pytorch >=2.1
  - openmm-torch
  - nnpops

  # Trajectory analysis
  - mdanalysis >=2.7
  - tidynamics

  # Scientific computing & plotting
  - numpy
  - scipy
  - matplotlib

  # Notebook
  - jupyter
  - ipykernel

  # Utilities
  - tqdm
  - nglview

  - pip:
      - mace-torch