requirements.txt

absl-py==2.1.0
aiohappyeyeballs==2.3.4
aiohttp==3.10.0
aiosignal==1.3.1
ase==3.22.1
astunparse==1.6.3
async-timeout @ file:///croot/async-timeout_1703096998144/work
attrs==23.2.0
bracex==2.4
Brotli @ file:///home/conda/feedstock_root/build_artifacts/brotli-split_1695989787169/work
certifi @ file:///croot/certifi_1720453481653/work/certifi
charset-normalizer @ file:///home/conda/feedstock_root/build_artifacts/charset-normalizer_1698833585322/work
contourpy==1.2.1
contrib==0.3.0
cycler==0.12.1
Cython==3.0.0
dargs==0.4.7
deepmd-kit==2.2.10
dgl @ file:///home/u2023170749/comformer-env/dgl-1.1.1-cp39-cp39-manylinux1_x86_64.whl
dill==0.3.8
e3nn==0.5.1
einops==0.8.0
filelock==3.16.1
flatbuffers==24.3.25
fonttools==4.53.1
frozenlist @ file:///croot/frozenlist_1698702560391/work
fsspec @ file:///croot/fsspec_1714461537038/work
gast==0.5.5
google-pasta==0.2.0
grpcio==1.64.1
h5py==3.11.0
idna @ file:///home/conda/feedstock_root/build_artifacts/idna_1713279365350/work
ignite==1.1.0
importlib_metadata==8.0.0
importlib_resources==6.4.4
jarvis-tools==2022.9.16
Jinja2 @ file:///croot/jinja2_1716993405101/work
joblib @ file:///croot/joblib_1718217211762/work
jsonschema==4.23.0
jsonschema-specifications==2023.12.1
keras==3.4.0
kiwisolver==1.4.5
latexcodec==3.0.0
libclang==18.1.1
Markdown==3.6
markdown-it-py==3.0.0
MarkupSafe @ file:///croot/markupsafe_1704205993651/work
matplotlib==3.9.2
mdurl==0.1.2
mkl-service==2.4.1
mkl_fft==1.3.10
mkl_random @ file:///home/conda/feedstock_root/build_artifacts/mkl_random_1717625568277/work
ml-dtypes==0.3.2
monty==2024.7.30
mpmath==1.3.0
multidict @ file:///croot/multidict_1701096859099/work
namex==0.0.8
networkx==3.2.1
numpy @ file:///home/conda/feedstock_root/build_artifacts/numpy_1707225342954/work/dist/numpy-1.26.4-cp39-cp39-linux_x86_64.whl#sha256=c799942b5898f6e6c60264d1663a6469a475290e758c654aeeb78e2596463abd
opt-einsum==3.3.0
opt-einsum-fx==0.1.4
optree==0.11.0
packaging==24.1
palettable==3.3.3
pandarallel==1.6.5
pandas==1.4.2
Pillow @ file:///home/conda/feedstock_root/build_artifacts/pillow_1675487166627/work
plotly==5.23.0
protobuf==4.25.3
psutil==6.0.0
pybtex==0.24.0
pydantic==1.10.2
Pygments==2.18.0
pymatgen==2024.8.9
pyparsing @ file:///opt/conda/conda-bld/pyparsing_1661452539315/work
PySocks @ file:///home/conda/feedstock_root/build_artifacts/pysocks_1661604839144/work
python-dateutil==2.9.0.post0
python-hostlist==1.23.0
pytorch-ignite==0.4.10
pytz==2024.1
PyYAML==6.0.2
referencing==0.35.1
requests @ file:///home/conda/feedstock_root/build_artifacts/requests_1717057054362/work
rich==13.7.1
rpds-py==0.20.0
ruamel.yaml==0.18.6
ruamel.yaml.clib==0.2.8
scikit-learn @ file:///croot/scikit-learn_1721921875708/work
scipy==1.13.1
se3-transformer-pytorch==0.9.0
sequential==1.0.0
six==1.16.0
spglib==2.5.0
sympy==1.13.2
tabulate==0.9.0
tenacity==9.0.0
tensorboard==2.16.2
tensorboard-data-server==0.7.2
tensorflow==2.16.1
tensorflow-io-gcs-filesystem==0.37.0
termcolor==2.4.0
threadpoolctl @ file:///croot/threadpoolctl_1719407800858/work
toolz==0.12.1
torch==1.12.1
torch-cluster @ file:///home/u2023170749/comformer-env/torch_cluster-1.6.0%2Bpt112cu116-cp39-cp39-linux_x86_64.whl
torch-scatter @ file:///home/u2023170749/comformer-env/torch_scatter-2.1.0%2Bpt112cu116-cp39-cp39-linux_x86_64.whl
torch-sparse @ file:///home/u2023170749/comformer-env/torch_sparse-0.6.16%2Bpt112cu116-cp39-cp39-linux_x86_64.whl
torch-spline-conv @ file:///home/u2023170749/comformer-env/torch_spline_conv-1.2.1%2Bpt112cu116-cp39-cp39-linux_x86_64.whl
torch_geometric @ file:///usr/share/miniconda/envs/test/conda-bld/pyg_1710962993925/work
torchaudio==0.12.1
torchvision==0.13.1
tqdm @ file:///croot/tqdm_1716395931952/work
typeguard==4.3.0
typing_extensions==4.12.2
tzdata==2024.1
uncertainties==3.2.2
urllib3==2.2.2
wcmatch==8.5.2
Werkzeug==3.0.3
wrapt==1.16.0
xmltodict==0.13.0
yarl==1.9.4
zipp==3.19.2