environment.yml

name: RhoDesign
channels:
  - pytorch
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=1_gnu
  - blas=1.0=mkl
  - bzip2=1.0.8=h7b6447c_0
  - ca-certificates=2023.12.12=h06a4308_0
  - certifi=2024.2.2=py39h06a4308_0
  - charset-normalizer=2.0.4=pyhd3eb1b0_0
  - cudatoolkit=11.3.1=h2bc3f7f_2
  - ffmpeg=4.3=hf484d3e_0
  - freetype=2.12.1=h4a9f257_0
  - gmp=6.2.1=h295c915_3
  - gnutls=3.6.15=he1e5248_0
  - idna=3.4=py39h06a4308_0
  - intel-openmp=2023.1.0=hdb19cb5_46306
  - jpeg=9e=h5eee18b_1
  - lame=3.100=h7b6447c_0
  - lcms2=2.12=h3be6417_0
  - ld_impl_linux-64=2.38=h1181459_1
  - lerc=3.0=h295c915_0
  - libdeflate=1.17=h5eee18b_1
  - libffi=3.4.4=h6a678d5_0
  - libgcc-ng=11.2.0=h1234567_1
  - libgomp=11.2.0=h1234567_1
  - libiconv=1.16=h7f8727e_2
  - libidn2=2.3.4=h5eee18b_0
  - libpng=1.6.39=h5eee18b_0
  - libstdcxx-ng=11.2.0=h1234567_1
  - libtasn1=4.19.0=h5eee18b_0
  - libtiff=4.5.1=h6a678d5_0
  - libunistring=0.9.10=h27cfd23_0
  - libwebp-base=1.3.2=h5eee18b_0
  - lz4-c=1.9.4=h6a678d5_0
  - mkl=2023.1.0=h213fc3f_46344
  - mkl-service=2.4.0=py39h5eee18b_1
  - mkl_fft=1.3.8=py39h5eee18b_0
  - mkl_random=1.2.4=py39hdb19cb5_0
  - ncurses=6.4=h6a678d5_0
  - nettle=3.7.3=hbbd107a_1
  - numpy=1.26.3=py39h5f9d8c6_0
  - numpy-base=1.26.3=py39hb5e798b_0
  - openh264=2.1.1=h4ff587b_0
  - openjpeg=2.4.0=h3ad879b_0
  - openssl=3.0.13=h7f8727e_0
  - pillow=10.2.0=py39h5eee18b_0
  - pip=23.3.1=py39h06a4308_0
  - python=3.9.18=h955ad1f_0
  - pytorch=1.12.1=py3.9_cuda11.3_cudnn8.3.2_0
  - pytorch-mutex=1.0=cuda
  - readline=8.2=h5eee18b_0
  - requests=2.31.0=py39h06a4308_1
  - setuptools=68.2.2=py39h06a4308_0
  - sqlite=3.41.2=h5eee18b_0
  - tbb=2021.8.0=hdb19cb5_0
  - tk=8.6.12=h1ccaba5_0
  - torchaudio=0.12.1=py39_cu113
  - torchvision=0.13.1=py39_cu113
  - typing_extensions=4.9.0=py39h06a4308_1
  - tzdata=2023d=h04d1e81_0
  - urllib3=2.1.0=py39h06a4308_0
  - wheel=0.41.2=py39h06a4308_0
  - xz=5.4.5=h5eee18b_0
  - zlib=1.2.13=h5eee18b_0
  - zstd=1.5.5=hc292b87_0
  - pip:
      - aiohttp==3.9.3
      - aiosignal==1.3.1
      - async-timeout==4.0.3
      - attrs==23.2.0
      - biotite==0.39.0
      - frozenlist==1.4.1
      - fsspec==2024.2.0
      - jinja2==3.1.3
      - joblib==1.3.2
      - markupsafe==2.1.5
      - msgpack==1.0.7
      - multidict==6.0.5
      - networkx==3.2.1
      - psutil==5.9.8
      - pyparsing==3.1.1
      - scikit-learn==1.4.1.post1
      - scipy==1.12.0
      - threadpoolctl==3.3.0
      - torch-cluster==1.6.3
      - torch-geometric==2.5.0
      - torch-scatter==2.1.2
      - torch-sparse==0.6.18
      - torch-spline-conv==1.2.2
      - tqdm==4.66.2
      - yarl==1.9.4