environment.yml

# Environment with CPU-only dependencies
#  Tensorflow and PyTorch deps should change to match your GPU
name: multisite
channels:
  - defaults
  - psi4
  - conda-forge
dependencies:
  # Core dependencies for Colmena
  - python==3.9.*
  - redis==5.0.3
  - redis-py==3.4.1
  - jupyterlab
  - pytest
  - flake8
  - pip

  # Dependencies from the molecular design app
  - matplotlib==3.5.*
  - openbabel==3.1.*
  - geometric==0.9.*
  - qcengine==0.23.0
  - pyyaml < 6
  - rdkit==2022.09.4
  - py-cpuinfo<6
  - msgpack-python==1.*
  - xtb-python
  - psutil
  - tqdm

  # Requirements for the surrogate tuning app
  - psi4==1.6.1*
  - pandas==1.*

  # Pip packages for all of them
  - pip:
      # Workflow tools
      - funcx_endpoint
      - colmena==0.4.*
      - parsl==2023.2.27

      # AI frameworks
      - --extra-index-url https://download.pytorch.org/whl/cpu  # Change to proper CUDA if needed
      - -f https://data.pyg.org/whl/torch-1.12.0+cpu.html  # Change to CUDA version if needed
      - tensorflow-cpu==2.8
      - torch==1.12.0
      - torch-scatter==2.0.9
      - torch-sparse==0.6.16
      - torch-geometric==2.1.0
      - torch-cluster==1.6.0

      # Dependencies for molecular design app
      - -e molecular-design
      - git+https://github.com/exalearn/nfp.git@gc_updates
      - ase==3.22.1
      - python-git-info
      - flatten-dict

      # Dependencies for the surrogate finetuning
      - -e finetuning-surrogates