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environment.yml
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environment.yml
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name: EquiCPI
channels:
- pyg
- pytorch
- nvidia
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- blas=1.0=mkl
- brotli-python=1.0.9=py39h6a678d5_7
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2023.12.12=h06a4308_0
- certifi=2023.11.17=py39h06a4308_0
- cffi=1.16.0=py39h5eee18b_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- cryptography=41.0.7=py39hdda0065_0
- cuda-cudart=11.8.89=0
- cuda-cupti=11.8.87=0
- cuda-libraries=11.8.0=0
- cuda-nvrtc=11.8.89=0
- cuda-nvtx=11.8.86=0
- cuda-runtime=11.8.0=0
- ffmpeg=4.3=hf484d3e_0
- filelock=3.13.1=py39h06a4308_0
- freetype=2.12.1=h4a9f257_0
- giflib=5.2.1=h5eee18b_3
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py39heeb90bb_0
- gnutls=3.6.15=he1e5248_0
- idna=3.4=py39h06a4308_0
- intel-openmp=2023.1.0=hdb19cb5_46306
- jinja2=3.1.2=py39h06a4308_0
- joblib=1.2.0=py39h06a4308_0
- jpeg=9e=h5eee18b_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libcublas=11.11.3.6=0
- libcufft=10.9.0.58=0
- libcufile=1.8.1.2=0
- libcurand=10.3.4.107=0
- libcusolver=11.4.1.48=0
- libcusparse=11.7.5.86=0
- libdeflate=1.17=h5eee18b_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libgomp=11.2.0=h1234567_1
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.4=h5eee18b_0
- libjpeg-turbo=2.0.0=h9bf148f_0
- libnpp=11.8.0.86=0
- libnvjpeg=11.9.0.86=0
- libpng=1.6.39=h5eee18b_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.1=h6a678d5_0
- libunistring=0.9.10=h27cfd23_0
- libwebp=1.3.2=h11a3e52_0
- libwebp-base=1.3.2=h5eee18b_0
- llvm-openmp=14.0.6=h9e868ea_0
- lz4-c=1.9.4=h6a678d5_0
- markupsafe=2.1.3=py39h5eee18b_0
- mkl=2023.1.0=h213fc3f_46344
- mkl-service=2.4.0=py39h5eee18b_1
- mkl_fft=1.3.8=py39h5eee18b_0
- mkl_random=1.2.4=py39hdb19cb5_0
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.3.0=py39h06a4308_0
- ncurses=6.4=h6a678d5_0
- nettle=3.7.3=hbbd107a_1
- networkx=3.1=py39h06a4308_0
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=h3ad879b_0
- openssl=3.0.12=h7f8727e_0
- pillow=10.0.1=py39ha6cbd5a_0
- pip=23.3.1=py39h06a4308_0
- psutil=5.9.0=py39h5eee18b_0
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.4.0=py39_torch_2.1.0_cu118
- pyopenssl=23.2.0=py39h06a4308_0
- pyparsing=3.0.9=py39h06a4308_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.18=h955ad1f_0
- pytorch=2.1.2=py3.9_cuda11.8_cudnn8.7.0_0
- pytorch-cuda=11.8=h7e8668a_5
- pytorch-mutex=1.0=cuda
- pyyaml=6.0.1=py39h5eee18b_0
- readline=8.2=h5eee18b_0
- requests=2.31.0=py39h06a4308_0
- scikit-learn=1.3.0=py39h1128e8f_0
- scipy=1.11.4=py39h5f9d8c6_0
- setuptools=68.2.2=py39h06a4308_0
- sqlite=3.41.2=h5eee18b_0
- sympy=1.12=py39h06a4308_0
- tbb=2021.8.0=hdb19cb5_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=2.1.2=py39_cu118
- torchtriton=2.1.0=py39
- torchvision=0.16.2=py39_cu118
- tqdm=4.65.0=py39hb070fc8_0
- typing_extensions=4.7.1=py39h06a4308_0
- urllib3=1.26.18=py39h06a4308_0
- wheel=0.41.2=py39h06a4308_0
- xz=5.4.5=h5eee18b_0
- yaml=0.2.5=h7b6447c_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.5=hc292b87_0
- pip:
- absl-py==2.0.0
- aiohttp==3.9.1
- aiosignal==1.3.1
- antlr4-python3-runtime==4.9.3
- appdirs==1.4.4
- async-timeout==4.0.3
- attrs==23.2.0
- autograd==1.6.2
- autograd-gamma==0.5.0
- biopandas==0.4.1
- biopython==1.79
- biotite==0.39.0
- blessed==1.20.0
- click==8.1.7
- colorhash==2.0.0
- contextlib2==21.6.0
- contourpy==1.2.0
- cycler==0.12.1
- deepspeed==0.5.9
- dm-tree==0.1.8
- docker-pycreds==0.4.0
- e3nn==0.5.1
- einops==0.7.0
- fair-esm==2.0.0
- fonttools==4.47.0
- formulaic==1.0.1
- frozenlist==1.4.1
- fsspec==2023.12.2
- future==1.0.0
- gitdb==4.0.11
- gitpython==3.1.41
- gpustat==1.1.1
- hjson==3.1.0
- huggingface-hub==0.24.6
- importlib-resources==6.1.1
- interface-meta==1.3.0
- kiwisolver==1.4.5
- lifelines==0.28.0
- lightning-utilities==0.10.0
- matplotlib==3.8.2
- ml-collections==0.1.1
- msgpack==1.0.7
- multidict==6.0.4
- ninja==1.11.1.1
- numpy==1.23.5
- nvidia-ml-py==12.535.133
- omegaconf==2.3.0
- opt-einsum==3.3.0
- opt-einsum-fx==0.1.4
- packaging==23.2
- pandas==2.1.4
- prody==2.4.1
- protobuf==4.25.2
- py-cpuinfo==9.0.0
- python-dateutil==2.8.2
- pytorch-lightning==2.1.3
- pytz==2023.3.post1
- rdkit-pypi==2022.9.5
- seaborn==0.13.2
- sentry-sdk==1.39.2
- setproctitle==1.3.3
- six==1.16.0
- smmap==5.0.1
- spyrmsd==0.6.0
- torch-cluster==1.6.3
- torch-scatter==2.1.2
- torchmetrics==1.2.1
- tzdata==2023.4
- wandb==0.16.2
- wcwidth==0.2.13
- wrapt==1.16.0
- yarl==1.9.4
- zipp==3.17.0