GRAPPA/grappa_env.yml at main · marco-hoffmann/GRAPPA · GitHub

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name: grappa_env
channels:
  - rdkit
  - pytorch
  - defaults
dependencies:
  - backcall=0.2.0=pyhd3eb1b0_0
  - blas=1.0=mkl
  - bottleneck=1.3.5=py37h080aedc_0
  - brotli=1.0.9=h827c3e9_9
  - brotli-bin=1.0.9=h827c3e9_9
  - bzip2=1.0.8=h2bbff1b_6
  - ca-certificates=2024.12.31=haa95532_0
  - cairo=1.16.0=hc68a040_5
  - certifi=2022.12.7=py37haa95532_0
  - colorama=0.4.6=py37haa95532_0
  - cpuonly=2.0=0
  - cycler=0.11.0=pyhd3eb1b0_0
  - debugpy=1.5.1=py37hd77b12b_0
  - decorator=5.1.1=pyhd3eb1b0_0
  - entrypoints=0.4=py37haa95532_0
  - expat=2.6.4=h8ddb27b_0
  - fontconfig=2.14.1=hb33846d_3
  - fonttools=4.25.0=pyhd3eb1b0_0
  - freetype=2.12.1=ha860e81_0
  - giflib=5.2.2=h7edc060_0
  - glib=2.78.4=hd77b12b_0
  - glib-tools=2.78.4=hd77b12b_0
  - icu=58.2=ha925a31_3
  - intel-openmp=2021.4.0=haa95532_3556
  - ipykernel=6.15.2=py37haa95532_0
  - ipython=7.31.1=py37haa95532_1
  - jedi=0.18.1=py37haa95532_1
  - jpeg=9e=h827c3e9_3
  - jupyter_client=7.4.9=py37haa95532_0
  - jupyter_core=4.11.2=py37haa95532_0
  - kiwisolver=1.3.2=py37hd77b12b_0
  - lerc=4.0.0=h5da7b33_0
  - libboost=1.67.0=hd9e427e_4
  - libbrotlicommon=1.0.9=h827c3e9_9
  - libbrotlidec=1.0.9=h827c3e9_9
  - libbrotlienc=1.0.9=h827c3e9_9
  - libdeflate=1.22=h5bf469e_0
  - libffi=3.4.4=hd77b12b_1
  - libglib=2.78.4=ha17d25a_0
  - libiconv=1.16=h2bbff1b_3
  - libpng=1.6.39=h8cc25b3_0
  - libsodium=1.0.18=h62dcd97_0
  - libtiff=4.5.1=h44ae7cf_1
  - libuv=1.48.0=h827c3e9_0
  - libwebp=1.3.2=hbc33d0d_0
  - libwebp-base=1.3.2=h3d04722_1
  - libxml2=2.13.5=h24da03e_0
  - lz4-c=1.9.4=h2bbff1b_1
  - matplotlib=3.5.3=py37haa95532_0
  - matplotlib-base=3.5.3=py37hd77b12b_0
  - matplotlib-inline=0.1.6=py37haa95532_0
  - mkl=2021.4.0=haa95532_640
  - mkl-service=2.4.0=py37h2bbff1b_0
  - mkl_fft=1.3.1=py37h277e83a_0
  - mkl_random=1.2.2=py37hf11a4ad_0
  - munkres=1.1.4=py_0
  - nest-asyncio=1.5.6=py37haa95532_0
  - numexpr=2.8.4=py37h5b0cc5e_0
  - numpy=1.21.5=py37h7a0a035_3
  - numpy-base=1.21.5=py37hca35cd5_3
  - openssl=1.1.1w=h2bbff1b_0
  - packaging=22.0=py37haa95532_0
  - pandas=1.3.5=py37h6214cd6_0
  - parso=0.8.3=pyhd3eb1b0_0
  - pcre2=10.42=h0ff8eda_1
  - pickleshare=0.7.5=pyhd3eb1b0_1003
  - pillow=9.3.0=py37hdc2b20a_1
  - pip=22.3.1=py37haa95532_0
  - pixman=0.40.0=h2bbff1b_1
  - prompt-toolkit=3.0.36=py37haa95532_0
  - psutil=5.9.0=py37h2bbff1b_0
  - py-boost=1.67.0=py37h8300f20_4
  - pygments=2.11.2=pyhd3eb1b0_0
  - pyparsing=3.0.9=py37haa95532_0
  - pyqt=5.9.2=py37hd77b12b_6
  - python=3.7.16=h6244533_0
  - python-dateutil=2.8.2=pyhd3eb1b0_0
  - pytorch=1.13.1=py3.7_cpu_0
  - pytorch-mutex=1.0=cpu
  - pytz=2022.7=py37haa95532_0
  - pywin32=305=py37h2bbff1b_0
  - pyzmq=23.2.0=py37hd77b12b_0
  - qt=5.9.7=vc14h73c81de_0
  - rdkit=2020.09.1.0=py37h3d1ada6_1
  - setuptools=65.6.3=py37haa95532_0
  - sip=4.19.13=py37hd77b12b_0
  - six=1.16.0=pyhd3eb1b0_1
  - sqlite=3.45.3=h2bbff1b_0
  - tk=8.6.14=h0416ee5_0
  - tornado=6.2=py37h2bbff1b_0
  - traitlets=5.7.1=py37haa95532_0
  - typing_extensions=4.1.1=pyh06a4308_0
  - vc=14.40=haa95532_2
  - vs2015_runtime=14.42.34433=h9531ae6_2
  - wcwidth=0.2.5=pyhd3eb1b0_0
  - wheel=0.38.4=py37haa95532_0
  - wincertstore=0.2=py37haa95532_2
  - xz=5.4.6=h8cc25b3_1
  - zeromq=4.3.4=hd77b12b_0
  - zlib=1.2.13=h8cc25b3_1
  - zstd=1.5.6=h8880b57_0
  - pip:
      - charset-normalizer==3.4.1
      - idna==3.10
      - jinja2==3.1.5
      - joblib==1.3.2
      - markupsafe==2.1.5
      - requests==2.31.0
      - scikit-learn==1.0.2
      - scipy==1.7.3
      - threadpoolctl==3.1.0
      - torch-geometric==2.3.1
      - tqdm==4.67.1
      - urllib3==2.0.7