active-learning-notebooks/environment.yml at main · MobleyLab/active-learning-notebooks · GitHub

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name: al
channels:
  - conda-forge
dependencies:
  - python=3.12
  - jupyterlab
  - ipykernel
  - nodejs
  - ca-certificates
  - openssl
  - pip
  - pip:
      - botorch==0.14.0
      - contourpy==1.3.2
      - cramjam==2.11.0
      - cycler==0.12.1
      - fastparquet==2024.11.0
      - filelock==3.18.0
      - fonttools==4.58.2
      - fsspec==2025.5.1
      - gpytorch==1.14
      - jaxtyping==0.3.2
      - joblib==1.5.1
      - kiwisolver==1.4.8
      - linear-operator==0.6
      - llvmlite==0.44.0
      - matplotlib==3.10.3
      - mpmath==1.3.0
      - multipledispatch==1.0.0
      - mypy-extensions==1.1.0
      - networkx==3.5
      - numba==0.61.2
      - numpy==2.2.6
      - nvidia-cublas-cu12==12.6.4.1
      - nvidia-cuda-cupti-cu12==12.6.80
      - nvidia-cuda-nvrtc-cu12==12.6.77
      - nvidia-cuda-runtime-cu12==12.6.77
      - nvidia-cudnn-cu12==9.5.1.17
      - nvidia-cufft-cu12==11.3.0.4
      - nvidia-cufile-cu12==1.11.1.6
      - nvidia-curand-cu12==10.3.7.77
      - nvidia-cusolver-cu12==11.7.1.2
      - nvidia-cusparse-cu12==12.5.4.2
      - nvidia-cusparselt-cu12==0.6.3
      - nvidia-nccl-cu12==2.26.2
      - nvidia-nvjitlink-cu12==12.6.85
      - nvidia-nvtx-cu12==12.6.77
      - opt-einsum==3.4.0
      - pandas==2.3.0
      - patsy==1.0.2
      - pillow==11.2.1
      - pynndescent==0.5.13
      - pyparsing==3.2.3
      - pyre-extensions==0.0.32
      - pyro-api==0.1.2
      - pyro-ppl==1.9.1
      - rdkit==2025.3.3
      - scikit-learn==1.7.0
      - scipy==1.15.3
      - seaborn==0.13.2
      - statsmodels==0.14.5
      - sympy==1.14.0
      - threadpoolctl==3.6.0
      - torch==2.7.1
      - torchaudio==2.7.1
      - torchvision==0.22.1
      - tqdm==4.67.1
      - triton==3.3.1
      - typing-inspect==0.9.0
      - tzdata==2025.2
      - umap-learn==0.5.7
      - wadler-lindig==0.1.6