hermes/environment.yml at main · StatPhysBio/hermes · GitHub

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name: hermes5
channels:
  - bioconda
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=2_gnu
  - bzip2=1.0.8=hda65f42_8
  - ca-certificates=2025.8.3=hbd8a1cb_0
  - cudatoolkit=11.8.0=h4ba93d1_13
  - kernel-headers_linux-64=5.14.0=he073ed8_2
  - ld_impl_linux-64=2.44=h1423503_1
  - libblas=3.9.0=36_h4a7cf45_openblas
  - libcblas=3.9.0=36_h0358290_openblas
  - libexpat=2.7.1=hecca717_0
  - libffi=3.4.6=h2dba641_1
  - libgcc=15.1.0=h767d61c_5
  - libgcc-ng=15.1.0=h69a702a_5
  - libgfortran=15.1.0=h69a702a_5
  - libgfortran-ng=15.1.0=h69a702a_5
  - libgfortran5=15.1.0=hcea5267_5
  - libgomp=15.1.0=h767d61c_5
  - liblapack=3.9.0=36_h47877c9_openblas
  - liblzma=5.8.1=hb9d3cd8_2
  - libnsl=2.0.1=hb9d3cd8_1
  - libopenblas=0.3.30=pthreads_h94d23a6_2
  - libsqlite=3.50.4=h0c1763c_0
  - libstdcxx=15.1.0=h8f9b012_5
  - libstdcxx-ng=15.1.0=h4852527_5
  - libuuid=2.41.1=he9a06e4_0
  - libxcrypt=4.4.36=hd590300_1
  - libzlib=1.3.1=hb9d3cd8_2
  - ncurses=6.5=h2d0b736_3
  - numpy=2.0.2=py39h9cb892a_1
  - ocl-icd=2.3.3=hb9d3cd8_0
  - ocl-icd-system=1.0.0=1
  - opencl-headers=2025.06.13=h5888daf_0
  - openmm=8.2.0=py39h195b455_3
  - openssl=3.5.3=h26f9b46_0
  - pdbfixer=1.11=pyhd8ed1ab_0
  - pip=25.2=pyh8b19718_0
  - python=3.9.23=hc30ae73_0_cpython
  - python_abi=3.9=8_cp39
  - readline=8.2=h8c095d6_2
  - scipy=1.13.1=py39haf93ffa_0
  - setuptools=80.9.0=pyhff2d567_0
  - sysroot_linux-64=2.34=he3f20f0_2
  - tk=8.6.13=noxft_hd72426e_102
  - wheel=0.45.1=pyhd8ed1ab_1
  - pip:
    - anyio==4.10.0
    - argparse==1.4.0
    - biopython==1.85
    - certifi==2025.8.3
    - cmake==4.1.0
    - contourpy==1.3.0
    - e3nn==0.5.0
    - exceptiongroup==1.3.0
    - filelock==3.19.1
    - foldcomp==0.1.0
    - fsspec==2025.9.0
    - h11==0.16.0
    - h5py==3.14.0
    - hdf5plugin==5.1.0
    - hermes==0.1.0
    - httpcore==1.0.9
    - httpx==0.28.1
    - idna==3.10
    - importlib-metadata==8.7.0
    - importlib-resources==6.5.2
    - jinja2==3.1.6
    - joblib==1.5.2
    - line-profiler==5.0.0
    - markdown-it-py==3.0.0
    - markupsafe==3.0.2
    - matplotlib==3.9.4
    - mdurl==0.1.2
    - mpmath==1.3.0
    - networkx==3.2.1
    - nvidia-cublas-cu12==12.8.4.1
    - nvidia-cuda-cupti-cu12==12.8.90
    - nvidia-cuda-nvrtc-cu12==12.8.93
    - nvidia-cuda-runtime-cu12==12.8.90
    - nvidia-cudnn-cu12==9.10.2.21
    - nvidia-cufft-cu12==11.3.3.83
    - nvidia-cufile-cu12==1.13.1.3
    - nvidia-curand-cu12==10.3.9.90
    - nvidia-cusolver-cu12==11.7.3.90
    - nvidia-cusparse-cu12==12.5.8.93
    - nvidia-cusparselt-cu12==0.7.1
    - nvidia-nccl-cu12==2.27.3
    - nvidia-nvjitlink-cu12==12.8.93
    - nvidia-nvtx-cu12==12.8.90
    - opt-einsum==3.4.0
    - opt-einsum-fx==0.1.4
    - packaging==25.0
    - pandas==2.3.2
    - patsy==1.0.2
    - pillow==11.3.0
    - pygments==2.19.2
    - pyparsing==3.2.4
    - pyrosetta==2022.46+release.f0c6fca
    - python-dateutil==2.9.0.post0
    - pytz==2025.2
    - pyyaml==6.0.2
    - rich==14.1.0
    - scikit-learn==1.6.1
    - seaborn==0.13.2
    - six==1.17.0
    - sniffio==1.3.1
    - sqlitedict==2.1.0
    - statsmodels==0.14.5
    - stopit==1.1.2
    - sympy==1.14.0
    - threadpoolctl==3.6.0
    - tomli==2.4.0
    - torch==2.8.0
    - torchvision==0.23.0
    - tqdm==4.67.1
    - triton==3.4.0
    - typing-extensions==4.15.0
    - tzdata==2025.2
    - zipp==3.23.0
prefix: /gscratch/spe/gvisan01/miniconda3/envs/hermes5