benchmark_tmc/environment_x86_64-rhel_9.yml at master · lcmd-epfl/benchmark_tmc · GitHub

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name: benchmark_tmc
channels:
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1
  - _openmp_mutex=4.5
  - bzip2=1.0.8
  - ca-certificates=2025.11.12
  - ld_impl_linux-64=2.45
  - libexpat=2.7.3
  - libffi=3.5.2
  - libgcc=15.2.0
  - libgomp=15.2.0
  - liblzma=5.8.1
  - libmpdec=4.0.0
  - libsqlite=3.51.1
  - libuuid=2.41.2
  - libzlib=1.3.1
  - ncurses=6.5
  - openssl=3.6.0
  - pip=25.3
  - python=3.13.11
  - python_abi=3.13
  - readline=8.3
  - tk=8.6.13
  - zstd=1.5.7
  - pip:
      - ase==3.26.0
      - configargparse==1.7.1
      - contourpy==1.3.3
      - cycler==0.12.1
      - e3nn==0.4.4
      - featomic==0.6.4
      - filelock==3.20.1
      - fonttools==4.61.1
      - fsspec==2025.12.0
      - gitdb==4.0.12
      - gitpython==3.1.45
      - h5py==3.15.1
      - jinja2==3.1.6
      - joblib==1.5.3
      - kiwisolver==1.4.9
      - lightning-utilities==0.15.2
      - llvmlite==0.46.0
      - lmdb==1.7.5
      - mace-torch==0.3.14
      - markupsafe==3.0.3
      - matplotlib==3.10.8
      - matscipy==1.2.0
      - metatensor-core==0.1.19
      - metatensor-operations==0.4.0
      - mpmath==1.3.0
      - networkx==3.6.1
      - numba==0.63.1
      - numpy==2.3.5
      - 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==2.27.5
      - nvidia-nvjitlink-cu12==12.8.93
      - nvidia-nvshmem-cu12==3.3.20
      - nvidia-nvtx-cu12==12.8.90
      - opt-einsum==3.4.0
      - opt-einsum-fx==0.1.4
      - orjson==3.11.5
      - packaging==25.0
      - pandas==2.3.3
      - pillow==12.0.0
      - prettytable==3.17.0
      - pyparsing==3.2.5
      - pyscf==2.11.0
      - python-dateutil==2.9.0.post0
      - python-hostlist==2.3.0
      - pytz==2025.2
      - pyyaml==6.0.3
      - qml2==0.1.7
      - qstack==0.1.0+2025.12.9.5.g9df83a3
      - scikit-learn==1.7.2
      - scipy==1.16.3
      - setuptools==80.9.0
      - six==1.17.0
      - smmap==5.0.2
      - sympy==1.14.0
      - threadpoolctl==3.6.0
      - torch==2.9.1
      - torch-ema==0.3
      - torchmetrics==1.8.2
      - tqdm==4.67.1
      - triton==3.5.1
      - typing-extensions==4.15.0
      - tzdata==2025.3
      - wcwidth==0.2.14
      - wigners==0.3.1