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environment.yml
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environment.yml
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name: nequireact-gpu
channels:
- nvidia
- pyg
- pytorch
- dglteam
- defaults
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- appdirs=1.4.4=pyhd3eb1b0_0
- blas=1.0=mkl
- boost=1.78.0=py310hc4a4660_4
- boost-cpp=1.78.0=h6582d0a_3
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py310h7f8727e_1002
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2024.3.11=h06a4308_0
- cairo=1.16.0=hb05425b_3
- certifi=2024.2.2=py310h06a4308_0
- cffi=1.15.1=py310h5eee18b_3
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- contourpy=1.0.7=py310hdf3cbec_0
- cryptography=39.0.1=py310h9ce1e76_0
- cudatoolkit=10.2.89=h8f6ccaa_8
- cycler=0.11.0=pyhd8ed1ab_0
- e3nn=0.5.1=pyhd8ed1ab_0
- expat=2.5.0=hcb278e6_1
- ffmpeg=4.3=hf484d3e_0
- fontconfig=2.14.1=h4c34cd2_2
- fonttools=4.39.4=py310h2372a71_0
- freetype=2.12.1=h4a9f257_0
- gettext=0.21.1=h27087fc_0
- giflib=5.2.1=h5eee18b_3
- glib=2.76.3=hfc55251_0
- glib-tools=2.76.3=hfc55251_0
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py310heeb90bb_0
- gnutls=3.6.15=he1e5248_0
- greenlet=2.0.2=py310hc6cd4ac_1
- h5py=3.7.0=py310he06866b_0
- hdf5=1.10.6=h3ffc7dd_1
- icu=72.1=hcb278e6_0
- idna=3.4=py310h06a4308_0
- intel-openmp=2023.1.0=hdb19cb5_46305
- jinja2=3.1.2=py310h06a4308_0
- joblib=1.2.0=py310h06a4308_0
- jpeg=9e=h5eee18b_1
- kiwisolver=1.4.4=py310hbf28c38_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libdeflate=1.17=h5eee18b_0
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=13.1.0=he5830b7_0
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libglib=2.76.3=hebfc3b9_0
- libiconv=1.17=h166bdaf_0
- libidn2=2.3.4=h5eee18b_0
- libpng=1.6.39=h5eee18b_0
- libstdcxx-ng=13.1.0=hfd8a6a1_0
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.0=h6a678d5_2
- 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
- libxcb=1.15=h0b41bf4_0
- libxml2=2.10.4=hfdac1af_0
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=16.0.5=h4dfa4b3_0
- lz4-c=1.9.4=h6a678d5_0
- markupsafe=2.1.1=py310h7f8727e_0
- matplotlib-base=3.7.1=py310he60537e_0
- mkl=2023.1.0=h6d00ec8_46342
- mkl-service=2.4.0=py310h5eee18b_1
- mkl_fft=1.3.6=py310h1128e8f_1
- mkl_random=1.2.2=py310h1128e8f_1
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.4=h6a678d5_0
- nettle=3.7.3=hbbd107a_1
- networkx=2.8.4=py310h06a4308_1
- numpy=1.24.3=py310h5f9d8c6_1
- numpy-base=1.24.3=py310hb5e798b_1
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1w=h7f8727e_0
- opt-einsum=3.0.0=py_0
- opt_einsum_fx=0.1.4=pyhd8ed1ab_0
- packaging=23.0=py310h06a4308_0
- pandas=2.0.2=py310h7cbd5c2_0
- pcre2=10.40=hc3806b6_0
- pillow=9.4.0=py310h6a678d5_0
- pip=23.0.1=py310h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- pooch=1.4.0=pyhd3eb1b0_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.23.0=py310hb8a676c_0
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.3.0=py310_torch_1.12.0_cu102
- pyopenssl=23.0.0=py310h06a4308_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=py310h06a4308_0
- python=3.10.10=h7a1cb2a_2
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytorch=1.12.1=py3.10_cuda10.2_cudnn7.6.5_0
- pytorch-mutex=1.0=cuda
- pytz=2023.3=pyhd8ed1ab_0
- rdkit=2023.03.1=py310h399bcf7_0
- readline=8.2=h5eee18b_0
- reportlab=3.6.13=py310h1a56a1c_0
- requests=2.29.0=py310h06a4308_0
- scikit-learn=1.2.2=py310h6a678d5_1
- setuptools=67.8.0=py310h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.46=py310h1fa729e_0
- sqlite=3.41.2=h5eee18b_0
- sympy=1.11.1=py310h06a4308_0
- tbb=2021.8.0=hdb19cb5_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.12.1=py310_cu102
- torchvision=0.13.1=py310_cu102
- tqdm=4.65.0=py310h2f386ee_0
- typing_extensions=4.5.0=py310h06a4308_0
- tzdata=2023c=h04d1e81_0
- unicodedata2=15.0.0=py310h5764c6d_0
- urllib3=1.26.16=py310h06a4308_0
- wheel=0.38.4=py310h06a4308_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xz=5.4.2=h5eee18b_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.5=hc292b87_0
- pip:
- alabaster==0.7.13
- ase==3.22.1
- babel==2.13.1
- blinker==1.6.3
- chemprop==1.5.0
- click==8.1.3
- cloudpickle==3.0.0
- docker-pycreds==0.4.0
- docstring-parser==0.15
- docutils==0.20.1
- flask==3.0.0
- future==0.18.3
- gitdb==4.0.10
- gitpython==3.1.31
- hyperopt==0.2.7
- imagesize==1.4.1
- itsdangerous==2.1.2
- mpmath==1.2.1
- mypy-extensions==1.0.0
- pandas-flavor==0.6.0
- pathtools==0.1.2
- protobuf==4.23.2
- psutil==5.9.5
- py4j==0.10.9.7
- pyaml==23.5.9
- pyg-lib==0.2.0+pt112cu102
- pygments==2.16.1
- pyyaml==6.0
- scipy==1.10.1
- sentry-sdk==1.25.1
- setproctitle==1.3.2
- smmap==5.0.0
- snowballstemmer==2.2.0
- sphinx==7.2.6
- sphinxcontrib-applehelp==1.0.7
- sphinxcontrib-devhelp==1.0.5
- sphinxcontrib-htmlhelp==2.0.4
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.6
- sphinxcontrib-serializinghtml==1.1.9
- tensorboardx==2.6.2.2
- torch-cluster==1.6.1
- torch-scatter==2.1.1
- torch-sparse==0.6.17
- torch-spline-conv==1.2.2
- typed-argument-parser==1.8.1
- typing-inspect==0.9.0
- wandb==0.15.4
- werkzeug==3.0.1
- xarray==2023.10.1
prefix: /home/xe/SOFT/miniconda3/envs/nequireact-gpu