environment.yml

name: chemgns
channels:
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=1_gnu
  - bzip2=1.0.8=h5eee18b_6
  - ca-certificates=2024.3.11=h06a4308_0
  - expat=2.6.2=h6a678d5_0
  - ld_impl_linux-64=2.38=h1181459_1
  - libffi=3.4.4=h6a678d5_1
  - libgcc-ng=11.2.0=h1234567_1
  - libgomp=11.2.0=h1234567_1
  - libstdcxx-ng=11.2.0=h1234567_1
  - libuuid=1.41.5=h5eee18b_0
  - ncurses=6.4=h6a678d5_0
  - openssl=3.0.13=h7f8727e_1
  - pip=24.0=py312h06a4308_0
  - python=3.12.3=h996f2a0_1
  - readline=8.2=h5eee18b_0
  - setuptools=69.5.1=py312h06a4308_0
  - sqlite=3.45.3=h5eee18b_0
  - tk=8.6.14=h39e8969_0
  - tzdata=2024a=h04d1e81_0
  - wheel=0.43.0=py312h06a4308_0
  - xz=5.4.6=h5eee18b_1
  - zlib=1.2.13=h5eee18b_1
  - pip:
      - absl-py==2.1.0
      - aiohttp==3.9.5
      - aiosignal==1.3.1
      - attrs==23.2.0
      - certifi==2024.2.2
      - charset-normalizer==3.3.2
      - contourpy==1.2.1
      - cycler==0.12.1
      - filelock==3.13.1
      - fonttools==4.51.0
      - frozenlist==1.4.1
      - fsspec==2024.2.0
      - idna==3.7
      - jinja2==3.1.3
      - joblib==1.4.2
      - kiwisolver==1.4.5
      - markupsafe==2.1.5
      - matplotlib==3.9.0
      - mpmath==1.3.0
      - multidict==6.0.5
      - networkx==3.2.1
      - numpy==1.26.4
      - packaging==24.0
      - pillow==10.3.0
      - psutil==5.9.8
      - pyg-lib==0.4.0+pt23cpu
      - pyparsing==3.1.2
      - python-dateutil==2.9.0.post0
      - requests==2.31.0
      - scikit-learn==1.4.2
      - scipy==1.13.0
      - six==1.16.0
      - sympy==1.12
      - threadpoolctl==3.5.0
      - torch==2.3.0+cpu
      - torch-cluster==1.6.3+pt23cpu
      - torch-geometric==2.5.3
      - torch-scatter==2.1.2+pt23cpu
      - torch-sparse==0.6.18+pt23cpu
      - torch-spline-conv==1.2.2+pt23cpu
      - torchaudio==2.3.0+cpu
      - torchvision==0.18.0+cpu
      - tqdm==4.66.4
      - typing-extensions==4.9.0
      - urllib3==2.2.1
      - yarl==1.9.4
prefix: /home/fabiana/anaconda3/envs/chemgns