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requirements.txt
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requirements.txt
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accelerate==0.28.0
affinity-pred @ git+https://github.com/ORNL/affinity_pred.git@d1258396b8889384f7b0919c07177d9b029f7a05
aiohttp==3.9.3
aiosignal==1.3.1
asttokens==2.4.1
async-timeout==4.0.3
attrs==23.2.0
ax-platform==0.3.7
botorch==0.10.0
certifi==2024.2.2
charset-normalizer==3.3.2
comm==0.2.2
contourpy==1.2.0
cycler==0.12.1
datasets==2.18.0
decorator==5.1.1
dill==0.3.8
exceptiongroup==1.2.0
executing==2.0.1
fasteners==0.19
filelock==3.13.3
fonttools==4.50.0
frozenlist==1.4.1
fsspec==2024.2.0
gpytorch==1.11
GridDataFormats==1.0.2
huggingface-hub==0.22.1
idna==3.6
ipython==8.22.2
ipywidgets==8.1.2
jaxtyping==0.2.28
jedi==0.19.1
Jinja2==3.1.3
joblib==1.3.2
jupyterlab_widgets==3.0.10
kiwisolver==1.4.5
linear-operator==0.5.1
MarkupSafe==2.1.5
matplotlib==3.8.3
matplotlib-inline==0.1.6
mda-xdrlib==0.2.0
MDAnalysis==2.7.0
mmtf-python==1.1.3
mpmath==1.3.0
mrcfile==1.5.0
msgpack==1.0.8
multidict==6.0.5
multipledispatch==1.0.0
multiprocess==0.70.16
mypy-extensions==1.0.0
networkx==3.2.1
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==8.9.2.26
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==2.19.3
nvidia-nvjitlink-cu12==12.4.99
nvidia-nvtx-cu12==12.1.105
opt-einsum==3.3.0
packaging==24.0
pandas==2.2.1
parso==0.8.3
pexpect==4.9.0
pillow==10.2.0
plotly==5.20.0
prompt-toolkit==3.0.43
psutil==5.9.8
ptyprocess==0.7.0
pure-eval==0.2.2
pyarrow==15.0.2
pyarrow-hotfix==0.6
Pygments==2.17.2
pyparsing==3.1.2
pyre-extensions==0.0.30
pyro-api==0.1.2
pyro-ppl==1.9.0
python-dateutil==2.9.0.post0
pytz==2024.1
PyYAML==6.0.1
regex==2023.12.25
requests==2.31.0
safetensors==0.4.2
scikit-learn==1.4.1.post1
scipy==1.12.0
six==1.16.0
stack-data==0.6.3
sympy==1.12
tenacity==8.2.3
threadpoolctl==3.4.0
tokenizers==0.15.2
torch==2.2.2
tqdm==4.66.2
traitlets==5.14.2
transformers==4.39.2
triton==2.2.0
typeguard==2.13.3
typing-inspect==0.9.0
typing_extensions==4.10.0
tzdata==2024.1
urllib3==2.2.1
wcwidth==0.2.13
widgetsnbextension==4.0.10
xxhash==3.4.1
yarl==1.9.4