environment.yml

name: mat_discover
channels:
  - conda-forge
  - pytorch
  - numba/label/ci_llvmlite_0.38
  - numba
  - sgbaird
  - defaults
dependencies:
  # core:
  - matplotlib >=3.4.3
  - pandas
  - pytorch >=1.9.0
  - plotly
  - python >=3.7
  - scipy
  - cudatoolkit <11.4
  - numba >=0.53.1
  - seaborn
  - tqdm
  - python-kaleido
  - umap-learn
  - numpy
  - scikit-learn
  - hdbscan
  - pymatgen
  - pytest
  - dill
  - pip
  - pqdm ==0.1.0 #sgbaird
  - crabnet >= 1.0.6
  - chem_wasserstein >=1.0.6
  - conda-souschef
  - pip:
    # core:
    - ElM2D ==0.4.1
    - matbench_genmetrics
    - matbench
  # optional:
  - ipykernel
  - nbformat >=4.2.0
  - notebook
  - flit
  - pipreqs
  - black
  - pre_commit
  - flake8 # probably taken care of already by others (dep)
  - mypy
  - mypy_extensions
  - pydocstyle
  - grayskull # maybe not grayskull, since conda smithy ci-skeleton seems to work better with conda-smithy
  # - graphviz
  # - python-graphviz
  # - elmd==0.4.8 #sgbaird
prefix: C:\Users\sterg\anaconda3\envs\mat_discover