MPSCF/environment.yml at dev · KeithTab/MPSCF · GitHub

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name: gpu4pyscf

channels:
  - conda-forge
  - nvidia
  - defaults

dependencies:
  - python=3.11

  # --- Numerical / scientific ---
  - numpy=1.26.4
  - scipy=1.17.1
  - matplotlib-base=3.10.9
  - h5py                          # HDF5 I/O (fchk, checkpoints)
  - pandas=3.0.2

  # --- Protein preparation ---
  - openmm=8.4.0
  - pdbfixer=1.12

  # --- Amber / MCPB toolchain ---
  - ambertools=24.8               # includes tleap, antechamber, etc.
  - openbabel=3.1.1               # fallback topology perception for custom ligands
  - parmed=4.3.1
  - rdkit=2024.09.2               # required by pymsmt

  # --- Molecular visualisation (optional) ---
  - pymol-open-source=3.1.0

  # --- pip-only packages ---
  - pip
  - setuptools>=77
  - wheel
  - pip:
      # Core QM engine
      - pyscf==2.14.0
      - pyscf-dispersion==1.5.0   # D3/D4 dispersion corrections
      - basis-set-exchange==0.11
      - packaging~=24.0

      # Geometry optimisation driver
      - geometric==1.1

      # GPU4PySCF — uncomment the line matching your CUDA version:
      - gpu4pyscf-cuda12x==1.8.0        # CUDA 12.x  (A100, H100, RTX 40xx …)
      - gpu4pyscf-libxc-cuda12x==0.8.1  # LibXC for range-separated functionals

      # GPU array library
      - cupy-cuda12x==13.4.1
      - cutensor-cu12==2.2.0

      # MCPB model building (steps 1, 3, 4)
      - pymsmt==22.0