requirements.txt

--extra-index-url https://download.pytorch.org/whl/cu121
absl-py==2.1.0
aiohappyeyeballs==2.4.4
aiohttp==3.11.11
aiosignal==1.3.2
annotated-types==0.7.0
antlr4-python3-runtime==4.9.3
# -e git+https://gitlab.com/ase/ase.git@72c50c76bac2396c7d58385b231c65bd07458279#egg=ase&subdirectory=../../../3rdparty/ase
async-timeout==5.0.1
attrs==24.3.0
certifi==2024.8.30
cfgv==3.4.0
charset-normalizer==3.4.0
click==8.1.8
cloudpickle==3.1.0
ConfigArgParse==1.7
contourpy==1.3.1
coverage==7.6.9
cuequivariance==0.4.0
cuequivariance-ops-torch-cu12==0.4.0
cuequivariance-ops-cu12==0.4.0
cuequivariance-torch==0.4.0
cycler==0.12.1
distlib==0.3.9
docker-pycreds==0.4.0
e3nn==0.4.4
exceptiongroup==1.2.2
# -e git+https://github.com/mazhaojia123/fairchem.git@f50db9d5b29debdfb265d9c3fad394f18e16cab8#egg=fairchem_core&subdirectory=../../../3rdparty/fairchem/packages/fairchem-core
filelock==3.13.1
fonttools==4.55.1
frozenlist==1.5.0
fsspec==2024.2.0
gitdb==4.0.11
GitPython==3.1.43
grpcio==1.68.1
h5py==3.12.1
hydra-core==1.3.2
identify==2.6.3
idna==3.10
iniconfig==2.0.0
Jinja2==3.1.3
joblib==1.4.2
kiwisolver==1.4.7
latexcodec==3.0.0
lightning-utilities==0.11.9
llvmlite==0.43.0
lmdb==1.5.1
# -e git+https://github.com/mazhaojia123/mace.git@edd6b479f4974d0b8162712872ad2eed1aa2fb75#egg=mace_torch&subdirectory=../../../3rdparty/mace
Markdown==3.7
MarkupSafe==2.1.5
matplotlib==3.9.3
matscipy==1.1.1
monty==2024.10.21
mpmath==1.3.0
multidict==6.1.0
networkx==3.2.1
nodeenv==1.9.1
numba==0.60.0
numpy==1.26.4
nvidia-cublas-cu12==12.1.3.1
nvidia-cuda-cupti-cu12==12.1.105
nvidia-cuda-nvrtc-cu12==12.1.105
nvidia-cuda-runtime-cu12==12.1.105
nvidia-cudnn-cu12==9.1.0.70
nvidia-cufft-cu12==11.0.2.54
nvidia-curand-cu12==10.3.2.106
nvidia-cusolver-cu12==11.4.5.107
nvidia-cusparse-cu12==12.1.0.106
nvidia-nccl-cu12==2.20.5
nvidia-nvjitlink-cu12==12.1.105
nvidia-nvtx-cu12==12.1.105
omegaconf==2.3.0
opt-einsum-fx==0.1.4
opt_einsum==3.4.0
orjson==3.10.12
packaging==24.2
palettable==3.3.3
pandas==2.2.3
pillow==11.0.0
platformdirs==4.3.6
plotly==5.24.1
pluggy==1.5.0
pre_commit==4.0.1
prettytable==3.12.0
propcache==0.2.1
protobuf==5.29.2
psutil==6.1.1
pybtex==0.24.0
pydantic==2.10.4
pydantic_core==2.27.2
pymatgen==2024.11.13
pyparsing==3.2.0
pytest==8.3.4
pytest-cov==6.0.0
python-dateutil==2.9.0.post0
python-hostlist==2.0.0
pytz==2024.2
PyYAML==6.0.2
requests==2.32.3
ruamel.yaml==0.18.6
ruamel.yaml.clib==0.2.12
ruff==0.5.1
scipy==1.14.1
sentry-sdk==2.19.2
setproctitle==1.3.4
six==1.16.0
smmap==5.0.1
spglib==2.5.0
submitit==1.5.2
sympy==1.13.1
syrupy==4.8.0
tabulate==0.9.0
tenacity==9.0.0
tensorboard==2.18.0
tensorboard-data-server==0.7.2
tomli==2.2.1
torch==2.4.1+cu121
# ./torch-2.4.1+cu121-cp310-cp310-linux_x86_64.whl
torch-dftd==0.5.1
torch-ema==0.3
torch-geometric==2.6.1
# torch_scatter==2.1.2+pt24cu121
# torch_sparse==0.6.18+pt24cu121
# torch_spline_conv==1.2.2+pt24cu121
torchmetrics==1.6.0
tqdm==4.67.1
triton==3.0.0
typing_extensions==4.12.2
tzdata==2024.2
uncertainties==3.2.2
urllib3==2.2.3
virtualenv==20.28.0
wandb==0.19.1
wcwidth==0.2.13
Werkzeug==3.1.3
yarl==1.18.3
torch-tb-profiler==0.4.3