| 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 |
|
|
