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docker_build/requirements/esen.txt

@@ -0,0 +1,97 @@
+absl-py==2.5.0
+aiohappyeyeballs==2.7.1
+aiohttp==3.14.3
+aiosignal==1.4.0
+annotated-types==0.8.0
+antlr4-python3-runtime==4.9.3
+anyio==4.14.2
+ase==3.29.0
+attrs==26.1.0
+bibtexparser==1.4.4
+cabarchive==0.2.5
+catbench==1.1.3
+certifi==2026.7.22
+charset-normalizer==3.4.9
+click==8.4.2
+cloudpickle==3.1.2
+contourpy==1.3.3
+cycler==0.12.1
+e3nn==0.6.0
+fairchem-core==1.10.0
+filelock==3.32.2
+fonttools==4.63.0
+frozenlist==1.8.0
+fsspec==2026.7.0
+grpcio==1.83.0
+h11==0.16.0
+hf-xet==1.6.0
+httpcore==1.0.9
+httpx==0.28.1
+huggingface_hub==1.27.0
+hydra-core==1.3.5
+idna==3.18
+Jinja2==3.1.6
+joblib==1.5.3
+kiwisolver==1.5.0
+llvmlite==0.48.0
+lmdb==2.3.0
+lxml==6.1.1
+Markdown==3.10.3
+MarkupSafe==3.0.3
+matplotlib==3.11.1
+monty==2026.7.16
+mpmath==1.3.0
+multidict==6.7.1
+mypy_extensions==1.1.0
+narwhals==2.24.0
+networkx==3.6.1
+numba==0.66.0
+numpy==1.26.4
+omegaconf==2.3.1
+opt-einsum-fx==0.1.4
+opt_einsum==3.4.0
+orjson==3.11.9
+packaging==26.1
+palettable==3.3.3
+pandas==3.0.5
+pillow==12.3.0
+platformdirs==4.11.1
+plotly==6.9.0
+propcache==0.5.2
+protobuf==7.35.1
+psutil==7.2.2
+pydantic==2.13.4
+pydantic_core==2.46.4
+pymatgen==2026.5.4
+pymatgen-core==2026.7.31
+pyparsing==3.3.2
+pyre-extensions==0.0.32
+python-dateutil==2.9.0.post0
+PyYAML==6.0.3
+requests==2.34.2
+ruamel.yaml==0.19.1
+scipy==1.14.1
+sentry-sdk==2.66.1
+six==1.17.0
+spglib==2.7.0
+submitit==1.5.4
+sympy==1.14.0
+tabulate==0.10.0
+tensorboard==2.21.0
+tensorboard-data-server==0.7.2
+torch==2.4.1+cpu
+torch-geometric==2.8.0.post1
+torch_scatter==2.1.2+pt24cpu
+torch_sparse==0.6.18+pt24cpu
+torchtnt==0.2.4
+tqdm==4.70.0
+typing-inspect==0.9.0
+typing-inspection==0.4.2
+typing_extensions==4.16.0
+uncertainties==3.2.3
+urllib3==2.7.0
+wandb==0.28.1
+Werkzeug==3.1.8
+xlsxwriter==3.2.9
+xxhash==3.8.1
+yarl==1.24.5

docker_build/requirements/grace.txt

@@ -0,0 +1,65 @@
+absl-py==2.5.0
+ase==3.29.0
+astunparse==1.6.3
+cabarchive==0.2.5
+catbench==1.1.3
+certifi==2026.6.17
+charset-normalizer==3.4.9
+contourpy==1.3.3
+cycler==0.12.1
+flatbuffers==25.12.19
+fonttools==4.63.0
+gast==0.7.0
+google-pasta==0.2.0
+grpcio==1.82.1
+h5py==3.16.0
+idna==3.18
+joblib==1.5.3
+keras==3.15.0
+kiwisolver==1.5.0
+libclang==18.1.1
+Markdown==3.10.2
+markdown-it-py==4.2.0
+MarkupSafe==3.0.3
+matplotlib==3.11.0
+matscipy==1.2.0
+mdurl==0.1.2
+ml_dtypes==0.5.4
+mpmath==1.3.0
+namex==0.1.0
+narwhals==2.23.0
+numpy==2.4.6
+opt_einsum==3.4.0
+optree==0.19.1
+packaging==26.0
+pandas==2.3.3
+pillow==12.3.0
+prompt_toolkit==3.0.52
+protobuf==7.35.1
+Pygments==2.20.0
+pyparsing==3.3.2
+python-dateutil==2.9.0.post0
+pytz==2026.2
+PyYAML==6.0.3
+questionary==2.1.1
+requests==2.34.2
+rich==15.0.0
+scikit-learn==1.9.0
+scipy==1.17.1
+six==1.17.0
+sympy==1.14.0
+tensorboard==2.20.0
+tensorboard-data-server==0.7.2
+tensorflow==2.20.0
+tensorpotential==0.6.0
+termcolor==3.3.0
+tf_keras==2.20.1
+threadpoolctl==3.6.0
+tqdm==4.68.4
+typing_extensions==4.16.0
+tzdata==2026.2
+urllib3==2.7.0
+wcwidth==0.8.2
+Werkzeug==3.1.8
+wrapt==2.2.2
+xlsxwriter==3.2.9

docker_build/requirements/mbd.txt

@@ -0,0 +1,198 @@
+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
+cabarchive==0.2.5
+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
+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-fx==0.1.4
+opt_einsum==3.4.0
+orb-models==0.5.5
+orjson==3.11.9
+packaging==26.1
+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
+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 @ git+https://github.com/xvzemin/tace@4fa3430421f81a0ca79f1d6b94d0bdbd18a24206
+tensorboard==2.21.0
+tensorboard-data-server==0.7.2
+threadpoolctl==3.6.0
+torch==2.8.0+cpu
+torch-geometric==2.8.0.post1
+torchmetrics==1.9.0
+torchtnt==0.2.4
+tqdm==4.70.0
+traitlets==5.16.1
+typing-inspect==0.9.0
+typing-inspection==0.4.2
+typing_extensions==4.16.0
+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

docker_build/requirements/nequip.txt

@@ -0,0 +1,55 @@
+aiohappyeyeballs==2.6.2
+aiohttp==3.14.1
+aiosignal==1.4.0
+antlr4-python3-runtime==4.9.3
+ase==3.28.0
+attrs==26.1.0
+cabarchive==0.2.5
+catbench==1.1.3
+certifi==2026.6.17
+charset-normalizer==3.4.7
+contourpy==1.3.3
+cycler==0.12.1
+e3nn==0.6.0
+filelock==3.29.0
+fonttools==4.63.0
+frozenlist==1.8.0
+fsspec==2026.4.0
+hydra-core==1.3.3
+idna==3.18
+Jinja2==3.1.6
+kiwisolver==1.5.0
+lightning==2.6.5
+lightning-utilities==0.15.3
+lmdb==2.2.1
+MarkupSafe==3.0.3
+matplotlib==3.11.0
+matscipy==1.2.0
+mpmath==1.3.0
+multidict==6.7.1
+nequip==0.18.0
+networkx==3.6.1
+numpy==2.4.6
+omegaconf==2.3.1
+opt-einsum-fx==0.1.4
+opt_einsum==3.4.0
+packaging==26.0
+pandas==3.0.5
+pillow==12.2.0
+propcache==0.5.2
+pyparsing==3.3.2
+python-dateutil==2.9.0.post0
+pytorch-lightning==2.6.5
+PyYAML==6.0.3
+rdkit==2026.3.3
+requests==2.34.2
+scipy==1.17.1
+six==1.17.0
+sympy==1.14.0
+torch==2.12.1+cpu
+torchmetrics==1.9.0
+tqdm==4.68.3
+typing_extensions==4.15.0
+urllib3==2.7.0
+xlsxwriter==3.2.9
+yarl==1.24.2

docker_build/requirements/tace2.txt

@@ -0,0 +1,73 @@
+aiohappyeyeballs==2.7.1
+aiohttp==3.14.3
+aiosignal==1.4.0
+antlr4-python3-runtime==4.9.3
+anyio==4.14.2
+ase==3.29.0
+ase_db_backends==0.11.0
+attrs==26.1.0
+cabarchive==0.2.5
+catbench==1.1.3
+certifi==2026.7.22
+cffi==2.1.1
+charset-normalizer==3.5.0
+click==8.4.2
+ConfigArgParse==1.7.5
+contourpy==1.3.3
+cryptography==50.0.0
+cycler==0.12.1
+e3nn==0.6.0
+filelock==3.29.0
+fonttools==4.63.0
+frozenlist==1.8.0
+fsspec==2026.4.0
+h11==0.16.0
+hf-xet==1.6.0
+httpcore==1.0.9
+httpx==0.28.1
+huggingface_hub==1.27.0
+hydra-core==1.3.5
+idna==3.18
+Jinja2==3.1.6
+kiwisolver==1.5.0
+lightning==2.6.5
+lightning-utilities==0.15.3
+lmdb==2.3.0
+MarkupSafe==3.0.3
+matplotlib==3.11.1
+matscipy==1.2.0
+mpmath==1.3.0
+multidict==6.7.1
+networkx==3.6.1
+ninja==1.13.0
+numpy==2.4.6
+omegaconf==2.3.1
+openequivariance==0.6.4
+opt-einsum-fx==0.1.4
+opt_einsum==3.4.0
+packaging==26.2
+pandas==3.0.5
+pillow==12.3.0
+propcache==0.5.2
+psutil==7.2.2
+psycopg2-binary==2.9.12
+pycparser==3.0
+PyMySQL==1.2.0
+pyparsing==3.3.2
+python-dateutil==2.9.0.post0
+pytorch-lightning==2.6.5
+PyYAML==6.0.3
+requests==2.34.2
+scipy==1.17.1
+six==1.17.0
+sympy==1.14.0
+TACE @ git+https://github.com/xvzemin/tace@81f65a4c188bd09cec8d1419388f7afdcc1b6fd0
+torch==2.13.0+cpu
+torch-geometric==2.8.0.post1
+torchmetrics==1.9.0
+tqdm==4.70.0
+typing_extensions==4.15.0
+urllib3==2.7.0
+xlsxwriter==3.2.9
+xxhash==3.8.1
+yarl==1.24.5