cluster_mlp/conda_env.yml at master · ulissigroup/cluster_mlp · GitHub

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name: cluster-ga
channels:
  - pytorch
  - conda-forge
  - pyg
  - defaults

dependencies:
  - python=3.9.*
  - numpy==1.20
  - numba
  - openblas
  - scalapack
  - jupyter
  - cmake
  - mkl
  - mkl-include
  - nbconvert
  - ipykernel
  - ase==3.21
  - scipy
  - dask
  - dask-kubernetes
  - deap
  - pyg=2.1.0
  - pytorch=1.11.0
  - pip
  - pre-commit
  - pyg=2.1.0
  - pymatgen=2020.12.31
  - pytest
  - python-lmdb
  - pyyaml
  - setuptools=59.5.0
  - sphinx
  - submitit
  - tensorboard
  - tqdm
  - wandb
  - compilers
  - pip:
    - -e ./ocp
    - -e ./finetuna
    - git+https://github.com/ulissigroup/cluster_mlp.git
    - git+https://github.com/ulissigroup/vasp-interactive.git
    - mir_flare==0.2.4
    - git+https://github.com/mir-group/flare_pp.git@6aeb1dc84a574e5e0db8a2fedff89624e9ffbb19