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environment-gpu.yml
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environment-gpu.yml
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name: deeprank-gnn-esm-gpu
channels:
- pytorch
- pyg
- nvidia
- defaults
dependencies:
- _libgcc_mutex=0.1
- _openmp_mutex=5.1
- appdirs=1.4.4
- biopython=1.78
- blas=1.0
- brotli=1.0.9
- brotli-bin=1.0.9
- brotlipy=0.7.0
- ca-certificates=2023.05.30
- certifi=2023.5.7
- cffi=1.15.1
- charset-normalizer=2.0.4
- contourpy=1.0.5
- cryptography=39.0.1
- cuda-cudart=11.8.89
- cuda-cupti=11.8.87
- cuda-libraries=11.8.0
- cuda-nvrtc=11.8.89
- cuda-nvtx=11.8.86
- cuda-runtime=11.8.0
- cycler=0.11.0
- dbus=1.13.18
- expat=2.4.9
- filelock=3.9.0
- fontconfig=2.14.1
- fonttools=4.25.0
- freetype=2.12.1
- giflib=5.2.1
- glib=2.69.1
- gmp=6.2.1
- gmpy2=2.1.2
- gst-plugins-base=1.14.1
- gstreamer=1.14.1
- h5py=3.7.0
- hdf5=1.10.6
- icu=58.2
- idna=3.4
- importlib_resources=5.2.0
- intel-openmp=2023.1.0
- jinja2=3.1.2
- joblib=1.2.0
- jpeg=9e
- kiwisolver=1.4.4
- krb5=1.20.1
- lcms2=2.12
- ld_impl_linux-64=2.38
- lerc=3.0
- libbrotlicommon=1.0.9
- libbrotlidec=1.0.9
- libbrotlienc=1.0.9
- libclang=10.0.1
- libcublas=11.11.3.6
- libcufft=10.9.0.58
- libcufile=1.6.1.9
- libcurand=10.3.2.106
- libcusolver=11.4.1.48
- libcusparse=11.7.5.86
- libdeflate=1.17
- libedit=3.1.20221030
- libevent=2.1.12
- libffi=3.4.4
- libgcc-ng=11.2.0
- libgfortran-ng=11.2.0
- libgfortran5=11.2.0
- libgomp=11.2.0
- libllvm10=10.0.1
- libnpp=11.8.0.86
- libnvjpeg=11.9.0.86
- libpng=1.6.39
- libpq=12.15
- libstdcxx-ng=11.2.0
- libtiff=4.5.0
- libuuid=1.41.5
- libwebp=1.2.4
- libwebp-base=1.2.4
- libxcb=1.15
- libxkbcommon=1.0.1
- libxml2=2.9.14
- libxslt=1.1.35
- lz4-c=1.9.4
- markupsafe=2.1.1
- matplotlib=3.7.1
- matplotlib-base=3.7.1
- mkl=2023.1.0
- mkl-service=2.4.0
- mkl_fft=1.3.6
- mkl_random=1.2.2
- mpc=1.1.0
- mpfr=4.0.2
- mpi=1.0
- mpi4py=3.1.4
- mpich=3.3.2
- mpmath=1.2.1
- munkres=1.1.4
- ncurses=6.4
- networkx=2.8.4
- nspr=4.35
- nss=3.89.1
- numpy=1.25.0
- numpy-base=1.25.0
- openssl=3.0.9
- packaging=23.0
- pcre=8.45
- pillow=9.4.0
- pip=23.1.2
- ply=3.11
- pooch=1.4.0
- psutil=5.9.0
- pycparser=2.21
- pyg=2.3.0
- pyopenssl=23.0.0
- pyparsing=3.0.9
- pyqt=5.15.7
- pyqt5-sip=12.11.0
- pysocks=1.7.1
- python=3.9.16
- python-dateutil=2.8.2
- python-louvain=0.15
- pytorch=2.0.1
- pytorch-cluster=1.6.1
- pytorch-cuda=11.8
- pytorch-mutex=1.0
- pytorch-scatter=2.1.1
- pytorch-sparse=0.6.17
- pytorch-spline-conv=1.2.2
- qt-main=5.15.2
- qt-webengine=5.15.9
- qtwebkit=5.212
- readline=8.2
- requests=2.29.0
- scikit-learn=1.2.2
- scipy=1.10.1
- setuptools=67.8.0
- sip=6.6.2
- six=1.16.0
- sqlite=3.41.2
- sympy=1.11.1
- tbb=2021.8.0
- threadpoolctl=2.2.0
- tk=8.6.12
- toml=0.10.2
- torchtriton=2.0.0
- tornado=6.2
- tqdm=4.65.0
- typing_extensions=4.6.3
- urllib3=1.26.16
- wheel=0.38.4
- xz=5.4.2
- zipp=3.11.0
- zlib=1.2.13
- zstd=1.5.5
- pip:
- chart-studio==1.1.0
- exceptiongroup==1.1.1
- fair-esm==2.0.0
- freesasa==2.2.0.post3
- iniconfig==2.0.0
- markov-clustering==0.0.6.dev0
- pandas==2.0.2
- pdb2sql==0.5.3
- plotly==5.15.0
- pluggy==1.2.0
- pytest==7.4.0
- pytz==2023.3
- retrying==1.3.4
- tenacity==8.2.2
- tomli==2.0.1
- tzdata==2023.3