name: mbd
channels:
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=52_gnu
  - bzip2=1.0.8=h5eee18b_6
  - ca-certificates=2026.7.16=h06a4308_0
  - ld_impl_linux-64=2.44=h9e0c5a2_3
  - libexpat=2.8.2=h7354ed3_1
  - libffi=3.4.8=h06d3fd0_3
  - libgcc=15.2.0=h69a1729_8
  - libgcc-ng=15.2.0=h166f726_8
  - libnsl=2.0.0=h5eee18b_0
  - libstdcxx=15.2.0=h39759b7_8
  - libuuid=1.41.5=h5eee18b_0
  - libxcb=1.17.0=h9b100fa_0
  - libzlib=1.3.2=h47b2149_0
  - ncurses=6.5=h7934f7d_0
  - openssl=3.5.7=h1b28b03_0
  - packaging=26.1=py311h06a4308_0
  - pip=26.1.2=pyhc872135_0
  - pthread-stubs=0.3=h47b2149_2
  - python=3.11.15=h17756b0_1
  - readline=8.3=hc2a1206_0
  - sqlite=3.53.2=h795bf6d_0
  - tk=8.6.15=h54e0aa7_0
  - tzdata=2026c=he532380_0
  - wheel=0.47.0=py311h06a4308_0
  - xorg-libx11=1.8.12=h9b100fa_1
  - xorg-libxau=1.0.12=h9b100fa_0
  - xorg-libxdmcp=1.1.5=h9b100fa_0
  - xorg-xorgproto=2024.1=h47b2149_2
  - xz=5.8.2=h448239c_0
  - zlib=1.3.2=h47b2149_0
  - pip:
      - absl-py==2.5.0
      - aiohappyeyeballs==2.7.1
      - aiohttp==3.14.3
      - aiohttp-cors==0.8.1
      - aiosignal==1.4.0
      - annotated-doc==0.0.5
      - annotated-types==0.8.0
      - antlr4-python3-runtime==4.9.3
      - anyio==4.14.2
      - anywidget==0.11.0
      - ase==3.29.0
      - ase-db-backends==0.11.0
      - asttokens==3.0.2
      - attrs==26.1.0
      - bibtexparser==1.4.4
      - boto3==1.43.67
      - botocore==1.43.67
      - braceexpand==0.1.7
      - cached-path==1.8.10
      - catbench==1.1.3
      - certifi==2026.7.22
      - cffi==2.1.1
      - charset-normalizer==3.4.9
      - chgnet==0.4.2
      - click==8.4.2
      - cloudpickle==3.1.2
      - clusterscope==0.0.18
      - colorful==0.5.8
      - comm==0.2.3
      - configargparse==1.7.5
      - contourpy==1.3.3
      - cryptography==50.0.0
      - cuda-bindings==13.3.1
      - cuda-pathfinder==1.6.0
      - cuda-toolkit==13.0.3.0
      - cycler==0.12.1
      - cython==3.2.9
      - distlib==0.4.3
      - dm-tree==0.1.8
      - dscribe==2.1.2
      - e3nn==0.6.0
      - executing==2.2.1
      - fairchem-core==2.21.0
      - fastapi==0.141.1
      - filelock==3.32.2
      - fonttools==4.63.0
      - frozenlist==1.8.0
      - fsspec==2026.7.0
      - google-api-core==2.34.0
      - google-auth==2.56.3
      - google-cloud-core==2.6.1
      - google-cloud-storage==3.13.1
      - google-crc32c==1.8.0
      - google-resumable-media==2.10.1
      - googleapis-common-protos==1.75.1
      - grpcio==1.83.0
      - h11==0.16.0
      - hf-xet==1.6.0
      - httpcore==1.0.9
      - httptools==0.8.0
      - httpx==0.28.1
      - huggingface-hub==1.27.0
      - hydra-core==1.3.5
      - idna==3.18
      - ipython==9.16.1
      - ipython-pygments-lexers==1.1.1
      - ipywidgets==8.1.8
      - jedi==0.20.0
      - jinja2==3.1.6
      - jmespath==1.1.0
      - joblib==1.5.3
      - jsonschema==4.26.0
      - jsonschema-specifications==2025.9.1
      - jupyterlab-widgets==3.0.16
      - kiwisolver==1.5.0
      - lightning==2.6.5
      - lightning-utilities==0.15.3
      - llvmlite==0.48.0
      - lmdb==1.7.3
      - lxml==6.1.1
      - markdown==3.10.3
      - markdown-it-py==4.2.0
      - markupsafe==3.0.3
      - matbench-discovery==1.3.1
      - matplotlib==3.11.1
      - matplotlib-inline==0.2.2
      - matscipy==1.2.0
      - mdurl==0.1.2
      - mmh3==5.2.1
      - monty==2026.7.16
      - moyopy==0.15.0
      - mpmath==1.3.0
      - msgpack==1.2.1
      - multidict==6.7.1
      - mypy-extensions==1.1.0
      - narwhals==2.24.0
      - networkx==3.6.1
      - ninja==1.13.0
      - numba==0.66.0
      - numpy==2.4.6
      - nvidia-cublas==13.1.1.3
      - nvidia-cublas-cu12==12.8.4.1
      - nvidia-cuda-cupti==13.0.85
      - nvidia-cuda-cupti-cu12==12.8.90
      - nvidia-cuda-nvrtc==13.0.88
      - nvidia-cuda-nvrtc-cu12==12.8.93
      - nvidia-cuda-runtime==13.0.96
      - nvidia-cuda-runtime-cu12==12.8.90
      - nvidia-cudnn-cu12==9.10.2.21
      - nvidia-cudnn-cu13==9.20.0.48
      - nvidia-cufft==12.0.0.61
      - nvidia-cufft-cu12==11.3.3.83
      - nvidia-cufile==1.15.1.6
      - nvidia-cufile-cu12==1.13.1.3
      - nvidia-curand==10.4.0.35
      - nvidia-curand-cu12==10.3.9.90
      - nvidia-cusolver==12.0.4.66
      - nvidia-cusolver-cu12==11.7.3.90
      - nvidia-cusparse==12.6.3.3
      - nvidia-cusparse-cu12==12.5.8.93
      - nvidia-cusparselt-cu12==0.7.1
      - nvidia-cusparselt-cu13==0.8.1
      - nvidia-ml-py3==7.352.0
      - nvidia-nccl-cu12==2.27.3
      - nvidia-nccl-cu13==2.29.7
      - nvidia-nvjitlink==13.3.33
      - nvidia-nvjitlink-cu12==12.8.93
      - nvidia-nvshmem-cu13==3.4.5
      - nvidia-nvtx==13.0.85
      - nvidia-nvtx-cu12==12.8.90
      - omegaconf==2.3.1
      - opencensus==0.11.4
      - opencensus-context==0.1.3
      - opentelemetry-api==1.44.0
      - opentelemetry-exporter-prometheus==0.65b0
      - opentelemetry-proto==1.44.0
      - opentelemetry-sdk==1.44.0
      - opentelemetry-semantic-conventions==0.65b0
      - opt-einsum==3.4.0
      - opt-einsum-fx==0.1.4
      - orb-models==0.5.5
      - orjson==3.11.9
      - palettable==3.3.3
      - pandas==3.0.5
      - parso==0.8.7
      - pexpect==4.9.0
      - pillow==12.3.0
      - platformdirs==4.11.1
      - plotly==6.9.0
      - prometheus-client==0.26.0
      - prompt-toolkit==3.0.53
      - propcache==0.5.2
      - proto-plus==1.28.3
      - protobuf==7.35.1
      - psutil==7.2.2
      - psycopg2-binary==2.9.12
      - psygnal==0.15.1
      - ptyprocess==0.7.0
      - pure-eval==0.2.3
      - py-spy==0.4.2
      - pyasn1==0.6.4
      - pyasn1-modules==0.4.2
      - pycparser==3.0
      - pydantic==2.13.4
      - pydantic-core==2.46.4
      - pygments==2.20.0
      - pymatgen==2026.5.4
      - pymatgen-core==2026.7.31
      - pymatviz==0.18.0
      - pymysql==1.2.0
      - pyparsing==3.3.2
      - pyre-extensions==0.0.32
      - python-dateutil==2.9.0.post0
      - python-discovery==1.5.1
      - python-dotenv==1.2.2
      - pytorch-lightning==2.6.5
      - pyyaml==6.0.3
      - ray==2.56.1
      - referencing==0.37.0
      - requests==2.34.2
      - rich==13.9.4
      - rpds-py==2026.6.3
      - ruamel-yaml==0.19.1
      - s3transfer==0.19.2
      - scikit-learn==1.9.0
      - scipy==1.17.1
      - seaborn==0.13.2
      - sentry-sdk==2.66.1
      - setuptools==80.10.2
      - sevenn==0.13.0
      - six==1.17.0
      - smart-open==8.0.1
      - sparse==0.19.1
      - spglib==2.7.0
      - stack-data==0.6.3
      - starlette==1.6.0
      - submitit==1.5.4
      - sympy==1.14.0
      - tabulate==0.10.0
      - tace==0.1.0
      - tensorboard==2.21.0
      - tensorboard-data-server==0.7.2
      - threadpoolctl==3.6.0
      - torch==2.8.0
      - torch-geometric==2.8.0.post1
      - torchmetrics==1.9.0
      - torchtnt==0.2.4
      - tqdm==4.70.0
      - traitlets==5.16.1
      - triton==3.4.0
      - typing-extensions==4.16.0
      - typing-inspect==0.9.0
      - typing-inspection==0.4.2
      - uncertainties==3.2.3
      - urllib3==2.7.0
      - uvicorn==0.52.1
      - uvloop==0.22.1
      - virtualenv==21.7.3
      - wandb==0.28.1
      - watchfiles==1.2.0
      - wcwidth==0.8.2
      - websockets==17.0.1
      - werkzeug==3.1.8
      - widgetsnbextension==4.0.15
      - wrapt==2.3.0
      - xlsxwriter==3.2.9
      - xxhash==3.8.1
      - yarl==1.24.5
prefix: /home/ccel2026/miniconda3/envs/mbd