DiSCO/env.yml at main · danyeong-lee/DiSCO · GitHub

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name: disco
channels:
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=2_gnu
  - asttokens=2.4.1=pyhd8ed1ab_0
  - ca-certificates=2024.7.4=hbcca054_0
  - comm=0.2.2=pyhd8ed1ab_0
  - debugpy=1.6.7=py39h6a678d5_0
  - decorator=5.1.1=pyhd8ed1ab_0
  - exceptiongroup=1.2.2=pyhd8ed1ab_0
  - executing=2.0.1=pyhd8ed1ab_0
  - importlib-metadata=8.1.0=pyha770c72_0
  - importlib_metadata=8.1.0=hd8ed1ab_0
  - ipykernel=6.29.5=pyh3099207_0
  - ipython=8.18.1=pyh707e725_3
  - jedi=0.19.1=pyhd8ed1ab_0
  - jupyter_client=8.6.2=pyhd8ed1ab_0
  - jupyter_core=5.7.2=py39hf3d152e_0
  - ld_impl_linux-64=2.38=h1181459_1
  - libffi=3.4.4=h6a678d5_1
  - libgcc-ng=14.1.0=h77fa898_0
  - libgomp=14.1.0=h77fa898_0
  - libsodium=1.0.18=h36c2ea0_1
  - libstdcxx-ng=11.2.0=h1234567_1
  - matplotlib-inline=0.1.7=pyhd8ed1ab_0
  - ncurses=6.4=h6a678d5_0
  - nest-asyncio=1.6.0=pyhd8ed1ab_0
  - openssl=3.3.1=h4bc722e_2
  - packaging=24.1=pyhd8ed1ab_0
  - parso=0.8.4=pyhd8ed1ab_0
  - pexpect=4.9.0=pyhd8ed1ab_0
  - pickleshare=0.7.5=py_1003
  - pip=24.0=py39h06a4308_0
  - platformdirs=4.2.2=pyhd8ed1ab_0
  - prompt-toolkit=3.0.47=pyha770c72_0
  - psutil=6.0.0=py39hd3abc70_0
  - ptyprocess=0.7.0=pyhd3deb0d_0
  - pure_eval=0.2.3=pyhd8ed1ab_0
  - pygments=2.18.0=pyhd8ed1ab_0
  - python=3.9.19=h955ad1f_1
  - python-dateutil=2.9.0=pyhd8ed1ab_0
  - python_abi=3.9=2_cp39
  - pyzmq=25.1.2=py39h6a678d5_0
  - readline=8.2=h5eee18b_0
  - setuptools=69.5.1=py39h06a4308_0
  - six=1.16.0=pyh6c4a22f_0
  - sqlite=3.45.3=h5eee18b_0
  - stack_data=0.6.2=pyhd8ed1ab_0
  - tk=8.6.14=h39e8969_0
  - tornado=6.4.1=py39hd3abc70_0
  - traitlets=5.14.3=pyhd8ed1ab_0
  - typing_extensions=4.12.2=pyha770c72_0
  - wcwidth=0.2.13=pyhd8ed1ab_0
  - wheel=0.43.0=py39h06a4308_0
  - xz=5.4.6=h5eee18b_1
  - zeromq=4.3.5=h6a678d5_0
  - zipp=3.19.2=pyhd8ed1ab_0
  - zlib=1.2.13=h5eee18b_1
  - pip:
      - aiohttp==3.9.5
      - aiosignal==1.3.1
      - antlr4-python3-runtime==4.9.3
      - async-timeout==4.0.3
      - attrs==23.2.0
      - certifi==2022.12.7
      - cffi==1.16.0
      - charset-normalizer==2.1.1
      - click==8.1.7
      - colorlog==6.8.2
      - dill==0.3.8
      - docker-pycreds==0.4.0
      - e3nn==0.5.1
      - easydict==1.13
      - filelock==3.13.1
      - frozenlist==1.4.1
      - fsspec==2024.2.0
      - gitdb==4.0.11
      - gitpython==3.1.43
      - hydra-colorlog==1.2.0
      - hydra-core==1.3.2
      - idna==3.4
      - jinja2==3.1.3
      - joblib==1.4.2
      - lmdb==1.5.1
      - markupsafe==2.1.5
      - mpmath==1.3.0
      - multidict==6.0.5
      - multiprocess==0.70.16
      - networkx==3.2.1
      - numpy==1.26.3
      - nvidia-cublas-cu11==11.11.3.6
      - nvidia-cuda-cupti-cu11==11.8.87
      - nvidia-cuda-nvrtc-cu11==11.8.89
      - nvidia-cuda-runtime-cu11==11.8.89
      - nvidia-cudnn-cu11==8.7.0.84
      - nvidia-cufft-cu11==10.9.0.58
      - nvidia-curand-cu11==10.3.0.86
      - nvidia-cusolver-cu11==11.4.1.48
      - nvidia-cusparse-cu11==11.7.5.86
      - nvidia-nccl-cu11==2.19.3
      - nvidia-nvtx-cu11==11.8.86
      - omegaconf==2.3.0
      - opt-einsum==3.3.0
      - opt-einsum-fx==0.1.4
      - pandas==2.2.2
      - pillow==10.2.0
      - protobuf==5.27.2
      - py3dmol==2.2.1
      - pycparser==2.22
      - pyg-lib==0.4.0+pt22cu118
      - pyparsing==3.1.2
      - pytz==2024.1
      - pyyaml==6.0.1
      - rdkit==2024.3.2
      - requests==2.28.1
      - scikit-learn==1.5.1
      - scipy==1.13.1
      - sentry-sdk==2.10.0
      - setproctitle==1.3.3
      - smmap==5.0.1
      - sympy==1.12
      - threadpoolctl==3.5.0
      - torch==2.2.0+cu118
      - torch-cluster==1.6.3+pt22cu118
      - torch-ema==0.3
      - torch-geometric==2.5.3
      - torch-scatter==2.1.2+pt22cu118
      - torch-sparse==0.6.18+pt22cu118
      - torch-spline-conv==1.2.2+pt22cu118
      - torchaudio==2.2.0+cu118
      - torchvision==0.17.0+cu118
      - tqdm==4.66.4
      - triton==2.2.0
      - typing-extensions==4.9.0
      - tzdata==2024.1
      - urllib3==1.26.13
      - wandb==0.17.5
      - xtb==22.1
      - yarl==1.9.4