environment.yml

name: nff
channels:
  - pytorch
  - conda-forge
  - defaults
  - omnia
dependencies:
  - ase=3.22.1=pyhd8ed1ab_1
  - debugpy=1.6.0=py39h5a03fae_0
  - django=4.0=pyhd8ed1ab_0
  - matplotlib-base=3.4.3=py39h2fa2bec_2
  - matplotlib-inline=0.1.3=pyhd8ed1ab_0
  - numpy=1.22.4=py39hc58783e_0
  - openbabel=3.1.1=py39hee2736e_3
  - pandas=1.4.2=py39h1832856_2
  - pip=22.1.1=pyhd8ed1ab_0
  - plotly=5.8.0=pyhd8ed1ab_1
  - pre-commit
  - py=1.10.0=pyhd3deb0d_0
  - pymatgen=2022.5.26=py39hf939315_0
  - pyyaml=6.0=py39hb9d737c_4
  - scikit-learn=1.1.1=py39h4037b75_0
  - scipy=1.8.1=py39he49c0e8_0
  - setuptools=62.3.2=py39hf3d152e_0
  - sqlite=3.38.5=h4ff8645_0
  - sympy=1.10.1=py39hf3d152e_0
  - toml=0.10.2=pyhd8ed1ab_0
  - torchaudio=0.11.0=py39_cu113
  - torchvision=0.12.0=py39_cu113
  - tqdm=4.64.0=pyhd8ed1ab_0
  - typing_extensions=4.2.0=pyha770c72_1
  - wheel=0.37.1=pyhd8ed1ab_0
  - yaml=0.2.5=h7f98852_2
  - pip:
    - nglview==3.0.3
    - periodictable==1.6.1
    - seaborn==0.11.2
    - torch==2.2.0
    - e3fp==1.2.5