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requirements.txt
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requirements.txt
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# This file may be used to create an environment using:
# $ conda create --name <env> --file <this file>
# platform: linux-64
_libgcc_mutex=0.1=conda_forge
_openmp_mutex=4.5=2_gnu
absl-py=0.15.0=pyhd3eb1b0_0
antlr4-python3-runtime=4.9.3=pypi_0
anyio=3.6.2=pyhd8ed1ab_0
appdirs=1.4.4=pyhd3eb1b0_0
argon2-cffi=21.3.0=pyhd3eb1b0_0
argon2-cffi-bindings=21.2.0=py39h7f8727e_0
arrow=1.3.0=pypi_0
asttokens=2.2.1=pyhd8ed1ab_0
astunparse=1.6.3=py_0
async-lru=2.0.4=pypi_0
attrs=22.2.0=pyh71513ae_0
babel=2.12.1=pyhd8ed1ab_1
backcall=0.2.0=pyhd3eb1b0_0
backports=1.0=pyhd3eb1b0_2
backports.functools_lru_cache=1.6.4=pyhd3eb1b0_0
backports.zoneinfo=0.2.1=py39hf3d152e_8
beautifulsoup4=4.12.0=py39h06a4308_0
binutils_impl_linux-64=2.40=hf600244_0
biopython=1.80=pypi_0
biotite=0.36.1=py39h389d5f1_0
blas=1.0=mkl
bleach=6.0.0=pyhd8ed1ab_0
blessed=1.20.0=pypi_0
blosc=1.21.3=h6a678d5_0
bottleneck=1.3.5=py39h7deecbd_0
brotli=1.0.9=h5eee18b_7
brotli-bin=1.0.9=h5eee18b_7
brotlipy=0.7.0=py39h27cfd23_1003
bzip2=1.0.8=h7b6447c_0
ca-certificates=2022.12.7=ha878542_0
certifi=2022.12.7=py39h06a4308_0
cffi=1.15.1=py39h5eee18b_3
charset-normalizer=2.0.4=pyhd3eb1b0_0
click=8.1.3=pypi_0
comm=0.1.3=pyhd8ed1ab_0
contextlib2=21.6.0=pypi_0
cryptography=38.0.4=py39h9ce1e76_0
cuda=11.6.1=0
cuda-cccl=11.6.55=hf6102b2_0
cuda-command-line-tools=11.6.2=0
cuda-compiler=11.6.2=0
cuda-cudart=11.6.55=he381448_0
cuda-cudart-dev=11.6.55=h42ad0f4_0
cuda-cuobjdump=11.6.124=h2eeebcb_0
cuda-cupti=11.6.124=h86345e5_0
cuda-cuxxfilt=11.6.124=hecbf4f6_0
cuda-driver-dev=11.6.55=0
cuda-gdb=12.0.140=0
cuda-libraries=11.6.1=0
cuda-libraries-dev=11.6.1=0
cuda-memcheck=11.8.86=0
cuda-nsight=12.0.140=0
cuda-nsight-compute=12.0.1=0
cuda-nvcc=11.6.124=hbba6d2d_0
cuda-nvdisasm=12.0.140=0
cuda-nvml-dev=11.6.55=haa9ef22_0
cuda-nvprof=12.0.146=0
cuda-nvprune=11.6.124=he22ec0a_0
cuda-nvrtc=11.6.124=h020bade_0
cuda-nvrtc-dev=11.6.124=h249d397_0
cuda-nvtx=11.6.124=h0630a44_0
cuda-nvvp=12.0.146=0
cuda-runtime=11.6.1=0
cuda-samples=11.6.101=h8efea70_0
cuda-sanitizer-api=12.0.140=0
cuda-toolkit=11.6.1=0
cuda-tools=11.6.1=0
cuda-visual-tools=11.6.1=0
cudatoolkit=10.2.89=h8f6ccaa_8
cycler=0.11.0=pyhd3eb1b0_0
debugpy=1.6.6=py39h227be39_0
decorator=5.1.1=pyhd3eb1b0_0
deepspeed=0.8.0=pypi_0
deeptime=0.4.4=pypi_0
defusedxml=0.7.1=pyhd3eb1b0_0
dm-tree=0.1.7=py39h6a678d5_1
docker-pycreds=0.4.0=pypi_0
einops=0.6.0=pyhd8ed1ab_0
entrypoints=0.4=py39h06a4308_0
executing=1.2.0=pyhd8ed1ab_0
fair-esm=2.0.0=pypi_0
fasteners=0.19=pypi_0
ffmpeg=4.3=hf484d3e_0
fftw=3.3.9=h27cfd23_1
flit-core=3.6.0=pyhd3eb1b0_0
fonttools=4.25.0=pyhd3eb1b0_0
fqdn=1.5.1=pypi_0
freetype=2.12.1=h4a9f257_0
gcc=12.2.0=h26027b1_13
gcc_impl_linux-64=12.2.0=hcc96c02_19
gds-tools=1.5.1.14=0
giflib=5.2.1=h5eee18b_3
gitdb=4.0.10=pypi_0
gitpython=3.1.30=pypi_0
gmp=6.2.1=h295c915_3
gnutls=3.6.15=he1e5248_0
gpustat=1.0.0=pypi_0
gputil=1.4.0=pypi_0
griddataformats=1.0.2=pypi_0
grpcio=1.64.0=pypi_0
h11=0.14.0=pypi_0
hdf5=1.10.6=hb1b8bf9_0
hjson=3.1.0=pypi_0
httpcore=1.0.5=pypi_0
httpx=0.27.0=pypi_0
hydra-core=1.3.1=pypi_0
hydra-joblib-launcher=1.2.0=pypi_0
idna=3.4=py39h06a4308_0
imageio=1.6=pypi_0
importlib-metadata=6.1.0=pyha770c72_0
importlib_metadata=6.1.0=hd8ed1ab_0
importlib_resources=5.12.0=pyhd8ed1ab_0
intel-openmp=2021.4.0=h06a4308_3561
ipdb=0.13.11=pyhd8ed1ab_0
ipykernel=6.22.0=pyh210e3f2_0
ipython=8.9.0=py39h06a4308_0
ipython_genutils=0.2.0=pyhd3eb1b0_1
ipywidgets=8.1.3=pypi_0
isoduration=20.11.0=pypi_0
jedi=0.18.2=pyhd8ed1ab_0
jinja2=3.1.2=py39h06a4308_0
joblib=1.2.0=pypi_0
jpeg=9e=h5eee18b_1
json5=0.9.5=py_0
jsonpointer=3.0.0=pypi_0
jsonschema=4.22.0=pypi_0
jsonschema-specifications=2023.12.1=pypi_0
jupyter-lsp=2.2.5=pypi_0
jupyter_client=8.1.0=py39h06a4308_0
jupyter_core=4.12.0=py39hf3d152e_0
jupyter_events=0.6.3=py39h06a4308_0
jupyter_server=2.5.0=py39h06a4308_0
jupyter_server_terminals=0.4.4=py39h06a4308_1
jupyterlab=4.2.3=pypi_0
jupyterlab-server=2.27.2=pypi_0
jupyterlab-widgets=3.0.11=pypi_0
jupyterlab_pygments=0.2.2=py39h06a4308_0
kaleido=0.2.1=pypi_0
kernel-headers_linux-64=2.6.32=he073ed8_17
kiwisolver=1.4.4=py39h6a678d5_0
lame=3.100=h7b6447c_0
lcms2=2.12=h3be6417_0
ld_impl_linux-64=2.40=h41732ed_0
lerc=3.0=h295c915_0
libblas=3.9.0=12_linux64_mkl
libbrotlicommon=1.0.9=h5eee18b_7
libbrotlidec=1.0.9=h5eee18b_7
libbrotlienc=1.0.9=h5eee18b_7
libcblas=3.9.0=12_linux64_mkl
libcublas=11.9.2.110=h5e84587_0
libcublas-dev=11.9.2.110=h5c901ab_0
libcufft=10.7.1.112=hf425ae0_0
libcufft-dev=10.7.1.112=ha5ce4c0_0
libcufile=1.5.1.14=0
libcufile-dev=1.5.1.14=0
libcurand=10.3.1.124=0
libcurand-dev=10.3.1.124=0
libcusolver=11.3.4.124=h33c3c4e_0
libcusparse=11.7.2.124=h7538f96_0
libcusparse-dev=11.7.2.124=hbbe9722_0
libdeflate=1.8=h7f8727e_5
libffi=3.4.2=h6a678d5_6
libgcc-devel_linux-64=12.2.0=h3b97bd3_19
libgcc-ng=12.2.0=h65d4601_19
libgfortran-ng=7.5.0=ha8ba4b0_17
libgfortran4=7.5.0=ha8ba4b0_17
libgomp=12.2.0=h65d4601_19
libiconv=1.16=h7f8727e_2
libidn2=2.3.2=h7f8727e_0
liblapack=3.9.0=12_linux64_mkl
libnpp=11.6.3.124=hd2722f0_0
libnpp-dev=11.6.3.124=h3c42840_0
libnvjpeg=11.6.2.124=hd473ad6_0
libnvjpeg-dev=11.6.2.124=hb5906b9_0
libpng=1.6.37=hbc83047_0
libsanitizer=12.2.0=h46fd767_19
libsodium=1.0.18=h7b6447c_0
libstdcxx-ng=12.2.0=h46fd767_19
libtasn1=4.16.0=h27cfd23_0
libtiff=4.5.0=h6a678d5_1
libunistring=0.9.10=h27cfd23_0
libuuid=1.41.5=h5eee18b_0
libwebp=1.2.4=h11a3e52_1
libwebp-base=1.2.4=h5eee18b_1
libzlib=1.2.13=hd590300_5
llvm-openmp=14.0.6=h9e868ea_0
lz4-c=1.9.4=h6a678d5_0
lzo=2.10=h7b6447c_2
markdown=3.6=pypi_0
markupsafe=2.1.2=py39h72bdee0_0
matplotlib-base=3.5.3=py39hf590b9c_0
matplotlib-inline=0.1.6=py39h06a4308_0
mda-xdrlib=0.2.0=pypi_0
mdanalysis=2.7.0=pypi_0
mdtraj=1.9.7=py39h62423bb_4
mistune=2.0.5=pyhd8ed1ab_0
mizani=0.8.1=pyhd8ed1ab_1
mkl=2021.4.0=h06a4308_640
mkl-service=2.4.0=py39h7f8727e_0
mkl_fft=1.3.1=py39hd3c417c_0
mkl_random=1.2.2=py39h51133e4_0
ml-collections=0.1.1=pypi_0
mmtf-python=1.1.3=pypi_0
mock=5.0.1=pyhd8ed1ab_0
moviepy=0.2.2.11=pypi_0
mrcfile=1.5.0=pypi_0
msgpack-python=1.0.3=py39hd09550d_0
munkres=1.1.4=py_0
nbclassic=0.5.3=py39h06a4308_0
nbclient=0.7.2=pyhd8ed1ab_0
nbconvert=7.2.9=pyhd8ed1ab_0
nbconvert-core=7.2.9=pyhd8ed1ab_0
nbconvert-pandoc=7.2.9=pyhd8ed1ab_0
nbformat=5.8.0=pyhd8ed1ab_0
ncurses=6.4=h6a678d5_0
nest-asyncio=1.5.6=py39h06a4308_0
nettle=3.7.3=hbbd107a_1
networkx=3.0=pyhd8ed1ab_0
nglview=3.1.2=pypi_0
ninja=1.11.1=pypi_0
notebook=7.2.1=pypi_0
notebook-shim=0.2.2=py39h06a4308_0
nsight-compute=2022.4.1.6=0
numexpr=2.8.4=py39he184ba9_0
numpy=1.22.4=pypi_0
nvidia-ml-py=11.495.46=pypi_0
ocl-icd=2.3.1=h7f98852_0
ocl-icd-system=1.0.0=1
omegaconf=2.3.0=pypi_0
openh264=2.1.1=h4ff587b_0
openmm=8.0.0=py39h31b9435_1
openssl=1.1.1t=h7f8727e_0
packaging=23.0=py39h06a4308_0
palettable=3.3.0=pyhd3eb1b0_0
pandas=1.5.2=py39h417a72b_0
pandoc=3.1.1=h32600fe_0
pandocfilters=1.5.0=pyhd3eb1b0_0
parso=0.8.3=pyhd3eb1b0_0
pathtools=0.1.2=pypi_0
patsy=0.5.3=py39h06a4308_0
pdbfixer=1.8.1=pyh6c4a22f_0
pexpect=4.8.0=pyhd3eb1b0_3
pickleshare=0.7.5=pyhd3eb1b0_1003
pillow=9.3.0=py39h6a678d5_2
pip=22.3.1=py39h06a4308_0
pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
plotly=5.22.0=pypi_0
plotnine=0.10.1=pyhd8ed1ab_2
pooch=1.4.0=pyhd3eb1b0_0
prometheus_client=0.16.0=pyhd8ed1ab_0
prompt-toolkit=3.0.36=py39h06a4308_0
protobuf=4.21.12=pypi_0
psutil=5.9.4=py39hb9d737c_0
ptyprocess=0.7.0=pyhd3eb1b0_2
pure_eval=0.2.2=pyhd3eb1b0_0
py-cpuinfo=9.0.0=pypi_0
pycparser=2.21=pyhd3eb1b0_0
pydantic=1.10.4=pypi_0
pygments=2.14.0=pyhd8ed1ab_0
pyopenssl=22.0.0=pyhd3eb1b0_0
pyparsing=3.0.9=py39h06a4308_0
pyrsistent=0.19.3=py39hd1e30aa_1
pysocks=1.7.1=py39h06a4308_0
pytables=3.7.0=py39hf19a122_1
python=3.9.16=h7a1cb2a_2
python-dateutil=2.8.2=pyhd3eb1b0_0
python-fastjsonschema=2.16.3=pyhd8ed1ab_0
python-json-logger=2.0.7=py39h06a4308_0
python_abi=3.9=2_cp39
pytorch=1.13.1=py3.9_cuda11.6_cudnn8.3.2_0
pytorch-cuda=11.6=h867d48c_1
pytorch-mutex=1.0=cuda
pytz=2022.7=py39h06a4308_0
pyyaml=6.0.1=py39h5eee18b_0
pyzmq=25.0.2=py39h6a678d5_0
readline=8.2=h5eee18b_0
referencing=0.35.1=pypi_0
requests=2.32.3=pypi_0
rfc3339-validator=0.1.4=py39h06a4308_0
rfc3986-validator=0.1.1=py39h06a4308_0
rpds-py=0.18.1=pypi_0
scikit-learn=1.2.1=pypi_0
scipy=1.13.1=pypi_0
seaborn=0.12.2=py39h06a4308_0
send2trash=1.8.0=pyhd3eb1b0_1
sentry-sdk=1.15.0=pypi_0
setproctitle=1.3.2=pypi_0
setuptools=65.6.3=py39h06a4308_0
six=1.16.0=pyhd3eb1b0_1
smmap=5.0.0=pypi_0
snappy=1.1.9=h295c915_0
sniffio=1.3.0=pyhd8ed1ab_0
soupsieve=2.3.2.post1=py39h06a4308_0
sqlite=3.40.1=h5082296_0
stack_data=0.6.2=pyhd8ed1ab_0
statsmodels=0.13.5=py39h7deecbd_1
sysroot_linux-64=2.12=he073ed8_17
tenacity=8.4.2=pypi_0
tensorboard=2.16.2=pypi_0
tensorboard-data-server=0.7.2=pypi_0
terminado=0.17.1=py39h06a4308_0
threadpoolctl=3.1.0=pypi_0
tinycss2=1.2.1=py39h06a4308_0
tk=8.6.12=h1ccaba5_0
tmtools=0.0.2=pypi_0
toml=0.10.2=pyhd3eb1b0_0
tomli=2.0.1=py39h06a4308_0
torch-kmeans=0.2.0=pypi_0
torchaudio=0.13.1=py39_cu116
torchvision=0.14.1=py39_cu116
tornado=6.2=py39h5eee18b_0
tqdm=4.64.1=pypi_0
traitlets=5.9.0=pyhd8ed1ab_0
types-python-dateutil=2.9.0.20240316=pypi_0
typing-extensions=4.4.0=py39h06a4308_0
typing_extensions=4.4.0=py39h06a4308_0
tzdata=2022g=h04d1e81_0
uri-template=1.3.0=pypi_0
urllib3=1.26.14=py39h06a4308_0
wandb=0.13.10=pypi_0
wcwidth=0.2.6=pyhd8ed1ab_0
webcolors=24.6.0=pypi_0
webencodings=0.5.1=py39h06a4308_1
websocket-client=1.5.1=pyhd8ed1ab_0
werkzeug=3.0.3=pypi_0
wheel=0.37.1=pyhd3eb1b0_0
widgetsnbextension=4.0.11=pypi_0
xz=5.2.10=h5eee18b_1
yaml=0.2.5=h7b6447c_0
zeromq=4.3.4=h2531618_0
zipp=3.15.0=pyhd8ed1ab_0
zlib=1.2.13=hd590300_5
zstd=1.5.2=ha4553b6_0