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environment.yml
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name: protholo
channels:
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- blas=1.0=mkl
- bzip2=1.0.8=h5eee18b_5
- ca-certificates=2024.2.2=hbcca054_0
- certifi=2024.2.2=pyhd8ed1ab_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- cuda-cudart=11.7.99=0
- cuda-cupti=11.7.101=0
- cuda-libraries=11.7.1=0
- cuda-nvrtc=11.7.99=0
- cuda-nvtx=11.7.91=0
- cuda-runtime=11.7.1=0
- cudatoolkit=10.2.89=h713d32c_10
- ffmpeg=4.3=hf484d3e_0
- freetype=2.12.1=h4a9f257_0
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- idna=3.4=py39h06a4308_0
- intel-openmp=2021.4.0=h06a4308_3561
- 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=11.10.3.66=0
- libcufft=10.7.2.124=h4fbf590_0
- libcufile=1.9.1.3=0
- libcurand=10.3.5.147=0
- libcusolver=11.4.0.1=0
- libcusparse=11.7.4.91=0
- libdeflate=1.17=h5eee18b_1
- libffi=3.3=he6710b0_2
- libgcc=5.2.0=0
- libgcc-ng=13.2.0=hc881cc4_6
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.4=h5eee18b_0
- libnpp=11.7.4.75=0
- libnvjpeg=11.8.0.2=0
- libpng=1.6.39=h5eee18b_0
- libstdcxx-ng=13.2.0=h95c4c6d_6
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.1=h6a678d5_0
- libunistring=0.9.10=h27cfd23_0
- libwebp-base=1.3.2=h5eee18b_0
- llvm-openmp=14.0.6=h9e868ea_0
- lz4-c=1.9.4=h6a678d5_0
- 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
- ncurses=6.4=h6a678d5_0
- nettle=3.7.3=hbbd107a_1
- numpy=1.24.3=py39h14f4228_0
- numpy-base=1.24.3=py39h31eccc5_0
- ocl-icd=2.3.2=hd590300_1
- ocl-icd-system=1.0.0=1
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=h3ad879b_0
- openmm=8.0.0=py39h31b9435_1
- openssl=1.1.1w=hd590300_0
- pdbfixer=1.9=pyh1a96a4e_0
- pillow=10.2.0=py39h5eee18b_0
- pip=23.3.1=py39h06a4308_0
- python=3.9.7=h12debd9_1
- python_abi=3.9=2_cp39
- pytorch=1.13.1=py3.9_cuda11.7_cudnn8.5.0_0
- pytorch-cuda=11.7=h778d358_5
- pytorch-mutex=1.0=cuda
- readline=8.2=h5eee18b_0
- requests=2.31.0=py39h06a4308_1
- setuptools=68.2.2=py39h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.41.2=h5eee18b_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.13.1=py39_cu117
- torchvision=0.14.1=py39_cu117
- typing_extensions=4.9.0=py39h06a4308_1
- tzdata=2024a=h04d1e81_0
- urllib3=2.1.0=py39h06a4308_0
- wheel=0.41.2=py39h06a4308_0
- xz=5.4.6=h5eee18b_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.5=hc292b87_0
- pip:
- anyio==4.3.0
- argparse==1.4.0
- biopython==1.83
- cmake==3.29.3
- e3nn==0.5.0
- et-xmlfile==1.1.0
- exceptiongroup==1.2.1
- foldcomp==0.0.7
- h11==0.14.0
- h5py==3.11.0
- hdf5plugin==4.4.0
- httpcore==1.0.5
- httpx==0.27.0
- iniconfig==2.0.0
- joblib==1.4.0
- line-profiler==4.1.2
- markdown-it-py==3.0.0
- mdurl==0.1.2
- mpmath==1.3.0
- openpyxl==3.1.3
- opt-einsum==3.3.0
- opt-einsum-fx==0.1.4
- packaging==24.0
- pandas==1.5.0
- platformdirs==4.2.2
- pluggy==1.5.0
- pygments==2.17.2
- pyopencl==2024.2.5
- pyparsing==2.2.1
- pyrosetta==2022.46+release.f0c6fca
- pytest==8.2.2
- python-dateutil==2.9.0.post0
- pytools==2024.1.3
- pytz==2024.1
- pyyaml==6.0.1
- rich==13.7.1
- scikit-learn==1.0.2
- scipy==1.13.0
- sniffio==1.3.1
- sqlitedict==2.1.0
- stopit==1.1.2
- sympy==1.12
- threadpoolctl==3.4.0
- tomli==2.0.1
- tqdm==4.66.2