/
environment_gpu.yml
145 lines (145 loc) · 4.27 KB
/
environment_gpu.yml
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name: chem_gcn
channels:
- pytorch
- nvidia
- anaconda
- conda-forge
- http://conda.anaconda.org/psi4
- defaults
dependencies:
- black=23.11.0=py38haa95532_0
- blas=1.0=mkl
- boost=1.74.0=py38he5193b3_5
- boost-cpp=1.74.0=h5b4e17d_6
- bottleneck=1.3.5=py38h080aedc_0
- brotli-python=1.0.9=py38hd77b12b_7
- bzip2=1.0.8=h8ffe710_4
- ca-certificates=2023.08.22=haa95532_0
- cairo=1.16.0=he04af86_2
- certifi=2023.11.17=py38haa95532_0
- cffi=1.16.0=py38h2bbff1b_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.1.7=py38haa95532_0
- colorama=0.4.6=py38haa95532_0
- cryptography=41.0.7=py38h89fc84f_0
- cuda-cccl=12.3.101=0
- cuda-cudart=11.8.89=0
- cuda-cudart-dev=11.8.89=0
- cuda-cupti=11.8.87=0
- cuda-libraries=11.8.0=0
- cuda-libraries-dev=11.8.0=0
- cuda-nvrtc=11.8.89=0
- cuda-nvrtc-dev=11.8.89=0
- cuda-nvtx=11.8.86=0
- cuda-profiler-api=12.3.101=0
- cuda-runtime=11.8.0=0
- cycler=0.12.1=pyhd8ed1ab_0
- filelock=3.13.1=py38haa95532_0
- freetype=2.10.4=h546665d_1
- giflib=5.2.1=h8d14728_2
- glib=2.69.1=h5dc1a3c_2
- gmpy2=2.1.2=py38h7f96b67_0
- greenlet=3.0.1=py38hd77b12b_0
- icc_rt=2022.1.0=h6049295_2
- idna=3.4=py38haa95532_0
- intel-openmp=2023.1.0=h59b6b97_46320
- isort=5.9.3=pyhd3eb1b0_0
- jinja2=3.1.2=py38haa95532_0
- joblib=1.2.0=py38haa95532_0
- jpeg=9e=h8ffe710_2
- kiwisolver=1.4.4=py38hd77b12b_0
- lerc=3.0=hd77b12b_0
- libcublas=11.11.3.6=0
- libcublas-dev=11.11.3.6=0
- libcufft=10.9.0.58=0
- libcufft-dev=10.9.0.58=0
- libcurand=10.3.4.101=0
- libcurand-dev=10.3.4.101=0
- libcusolver=11.4.1.48=0
- libcusolver-dev=11.4.1.48=0
- libcusparse=11.7.5.86=0
- libcusparse-dev=11.7.5.86=0
- libdeflate=1.17=h2bbff1b_1
- libffi=3.4.4=hd77b12b_0
- libiconv=1.17=h8ffe710_0
- libjpeg-turbo=2.0.0=h196d8e1_0
- libnpp=11.8.0.86=0
- libnpp-dev=11.8.0.86=0
- libnvjpeg=11.9.0.86=0
- libnvjpeg-dev=11.9.0.86=0
- libpng=1.6.39=h8cc25b3_0
- libtiff=4.5.1=hd77b12b_0
- libuv=1.44.2=h2bbff1b_0
- libwebp=1.3.2=hbc33d0d_0
- libwebp-base=1.3.2=h2bbff1b_0
- lz4-c=1.9.4=h2bbff1b_0
- markupsafe=2.1.1=py38h2bbff1b_0
- matplotlib-base=3.4.3=py38h1f000d6_2
- mkl=2023.1.0=h6b88ed4_46358
- mkl-service=2.4.0=py38h2bbff1b_1
- mkl_fft=1.3.8=py38h2bbff1b_0
- mkl_random=1.2.4=py38h59b6b97_0
- mpc=1.1.0=h7edee0f_1
- mpfr=4.0.2=h62dcd97_1
- mpir=3.0.0=hec2e145_1
- mpmath=1.3.0=py38haa95532_0
- mypy_extensions=1.0.0=py38haa95532_0
- networkx=3.1=py38haa95532_0
- numexpr=2.8.4=py38h7b80656_1
- numpy=1.24.3=py38h79a8e48_1
- numpy-base=1.24.3=py38h8a87ada_1
- openssl=3.0.12=h2bbff1b_0
- packaging=23.2=pyhd8ed1ab_0
- pandas=1.5.3=py38hf11a4ad_0
- pathspec=0.10.3=py38haa95532_0
- pcre=8.45=h0e60522_0
- pillow=9.4.0=py38hd77b12b_1
- pip=23.3.1=py38haa95532_0
- pixman=0.40.0=h2bbff1b_1
- platformdirs=3.10.0=py38haa95532_0
- pooch=1.7.0=py38haa95532_0
- pycairo=1.23.0=py38had253c0_0
- pycparser=2.21=pyhd3eb1b0_0
- pyopenssl=23.2.0=py38haa95532_0
- pyparsing=3.1.1=pyhd8ed1ab_0
- pysocks=1.7.1=py38haa95532_0
- python=3.8.18=h1aa4202_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.8=2_cp38
- pytorch=2.1.1=py3.8_cuda11.8_cudnn8_0
- pytorch-cuda=11.8=h24eeafa_5
- pytorch-mutex=1.0=cuda
- pytz=2023.3.post1=pyhd8ed1ab_0
- pyyaml=6.0.1=py38h2bbff1b_0
- reportlab=3.6.13=py38h2bbff1b_0
- requests=2.31.0=py38haa95532_0
- scikit-learn=1.3.0=py38h4ed8f06_0
- scipy=1.10.1=py38hdcfc7df_1
- seaborn=0.12.2=py38haa95532_0
- setuptools=68.0.0=py38haa95532_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=2.0.21=py38h2bbff1b_0
- sqlite=3.41.2=h2bbff1b_0
- sympy=1.12=py38haa95532_0
- tbb=2021.8.0=h59b6b97_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h2bbff1b_0
- tomli=2.0.1=py38haa95532_0
- tornado=6.2=py38h294d835_0
- tqdm=4.65.0=py38hd4e2768_0
- typing-extensions=4.8.0=hd8ed1ab_0
- typing_extensions=4.8.0=pyha770c72_0
- urllib3=1.26.18=py38haa95532_0
- vc=14.2=h21ff451_1
- vs2015_runtime=14.27.29016=h5e58377_2
- wheel=0.41.2=py38haa95532_0
- win_inet_pton=1.1.0=py38haa95532_0
- xz=5.4.5=h8cc25b3_0
- yaml=0.2.5=he774522_0
- zlib=1.2.13=h8cc25b3_0
- zstd=1.5.5=hd43e919_0
- pip:
- rdkit==2023.9.2
- torchaudio==2.1.1
- torchvision==0.16.1
prefix: C:\_Software\anaconda3\envs\chem_gcn