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requirements.txt
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requirements.txt
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absl-py==2.0.0
ase==3.23.0
asttokens==2.4.0
astunparse @ file:///home/conda/feedstock_root/build_artifacts/astunparse_1610696312422/work
attrs==23.1.0
backcall==0.2.0
beartype==0.19.0
biopython==1.81
Bottleneck @ file:///home/conda/feedstock_root/build_artifacts/bottleneck_1678327141039/work
Brotli @ file:///home/conda/feedstock_root/build_artifacts/brotli-split_1695989787169/work
certifi @ file:///home/conda/feedstock_root/build_artifacts/certifi_1700303426725/work/certifi
charset-normalizer @ file:///home/conda/feedstock_root/build_artifacts/charset-normalizer_1696431134479/work
chex==0.1.86
comm==0.2.2
contextlib2==21.6.0
contourpy==1.2.0
cycler @ file:///home/conda/feedstock_root/build_artifacts/cycler_1696677705766/work
dataclasses==0.6
debugpy==1.8.9
decorator==5.1.1
dm-haiku==0.0.10
dm-tree==0.1.8
dmff @ file:///data/run01/scw6851/junmin/package/DMFF
e3nn-jax==0.20.2
einops==0.7.0
etils==1.5.0
exceptiongroup==1.1.3
executing==2.0.0
fasteners==0.19
flax==0.7.4
fonttools==4.46.0
freud-analysis==2.13.1
fsspec==2023.9.2
greenlet @ file:///croot/greenlet_1670513226095/work
GridDataFormats==1.0.1
i-PI @ git+https://ghproxy.com//https://github.com/i-pi/i-pi.git@116dc11aeab92e3a5f290a3eca4dc3c91fcb2540
idna @ file:///home/conda/feedstock_root/build_artifacts/idna_1663625384323/work
importlib-metadata==6.8.0
importlib-resources==6.1.0
ipi==2.6.3
ipykernel==6.29.5
ipython==8.16.1
jax==0.4.21
jax-dataloader==0.1.3
# Editable install with no version control (jax-md==0.2.8)
-e /data/run01/scw6851/junmin/package/jax-md
jaxlib==0.4.21+cuda12.cudnn89
jaxopt==0.8.2
jedi==0.19.1
jmp==0.0.4
joblib==1.3.2
jraph==0.0.6.dev0
jupyter_client==8.6.3
jupyter_core==5.7.2
kiwisolver @ file:///croot/kiwisolver_1672387140495/work
markdown-it-py==3.0.0
matplotlib==3.8.2
matplotlib-inline==0.1.6
MDAnalysis==2.6.1
mdtraj @ file:///home/conda/feedstock_root/build_artifacts/mdtraj_1690062479262/work
mdurl==0.1.2
ml-collections==0.1.1
ml-dtypes==0.2.0
mmtf-python==1.1.3
mpmath==1.3.0
mrcfile==1.4.3
msgpack==1.0.7
nest-asyncio==1.5.8
networkx==3.1
numexpr @ file:///croot/numexpr_1683221822650/work
numpy==1.26.0
nvidia-cublas-cu12==12.3.4.1
nvidia-cuda-cupti-cu12==12.3.101
nvidia-cuda-nvcc-cu12==12.3.103
nvidia-cuda-nvrtc-cu12==12.3.103
nvidia-cuda-runtime-cu12==12.3.101
nvidia-cudnn-cu12==8.9.7.29
nvidia-cufft-cu12==11.0.12.1
nvidia-cusolver-cu12==11.5.4.101
nvidia-cusparse-cu12==12.2.0.103
nvidia-ml-py3==7.352.0
nvidia-nccl-cu12==2.19.3
nvidia-nvjitlink-cu12==12.3.101
OpenMM==8.1.0
opt-einsum==3.2.0
optax==0.1.7
orbax-checkpoint==0.4.1
packaging @ file:///home/conda/feedstock_root/build_artifacts/packaging_1696202382185/work
pandas==1.5.3
ParmEd==4.2.2
parso==0.8.3
periodictable==1.7.1
pexpect==4.8.0
pickleshare==0.7.5
Pillow==10.0.1
platformdirs @ file:///home/conda/feedstock_root/build_artifacts/platformdirs_1696272223550/work
plum-dispatch==2.5.4
pooch @ file:///home/conda/feedstock_root/build_artifacts/pooch_1695993109846/work
prompt-toolkit==3.0.39
protobuf==4.24.4
psutil==6.1.0
ptyprocess==0.7.0
pure-eval==0.2.2
py-cpuinfo @ file:///home/conda/feedstock_root/build_artifacts/py-cpuinfo_1666774466606/work
pycairo==1.25.0
Pygments==2.16.1
pymbar==4.0.1
pyparsing @ file:///home/conda/feedstock_root/build_artifacts/pyparsing_1690737849915/work
PySocks @ file:///home/conda/feedstock_root/build_artifacts/pysocks_1661604839144/work
python-dateutil @ file:///home/conda/feedstock_root/build_artifacts/python-dateutil_1626286286081/work
pytz @ file:///home/conda/feedstock_root/build_artifacts/pytz_1693930252784/work
PyYAML==6.0.1
pyzmq==26.2.0
reportlab @ file:///croot/reportlab_1676300975584/work
requests @ file:///home/conda/feedstock_root/build_artifacts/requests_1684774241324/work
rich==13.6.0
rowan==1.3.0.post1
SciencePlots==2.1.1
scikit-learn==1.4.1.post1
scipy @ file:///home/conda/feedstock_root/build_artifacts/scipy-split_1683900212083/work/base/dist/scipy-1.10.1-cp39-cp39-linux_x86_64.whl#sha256=9cf5ab9346500556bd9381db5c987124e630ef8038f1acbc0a9f162bc143903d
six @ file:///home/conda/feedstock_root/build_artifacts/six_1620240208055/work
SQLAlchemy @ file:///home/conda/feedstock_root/build_artifacts/sqlalchemy_1696615357794/work
stack-data==0.6.3
sympy==1.12
tables @ file:///croot/pytables_1685123207389/work
tabulate==0.9.0
tensorstore==0.1.45
threadpoolctl==3.2.0
tidynamics==1.1.2
toolz==0.12.0
torch==1.13.0+cu117
torchaudio==0.13.0+cu117
torchvision==0.14.0+cu117
tornado @ file:///home/conda/feedstock_root/build_artifacts/tornado_1695373443748/work
tqdm==4.66.1
traitlets==5.11.2
typing_extensions==4.12.2
urllib3 @ file:///home/conda/feedstock_root/build_artifacts/urllib3_1696434355823/work
wcwidth==0.2.8
zipp==3.17.0