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environment_cuda.yml
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environment_cuda.yml
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name: torchmdCUDA
channels:
- acellera
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- alsa-lib=1.2.3.2=h166bdaf_0
- ase=3.22.1=pyhd8ed1ab_1
- asttokens=2.0.5=pyhd3eb1b0_0
- astunparse=1.6.3=pyhd8ed1ab_0
- backcall=0.2.0=pyhd3eb1b0_0
- biopython=1.79=py310h5764c6d_3
- blas=1.0=mkl
- blosc=1.21.1=h83bc5f7_3
- boost=1.74.0=py310h7c3ba0c_5
- boost-cpp=1.74.0=h312852a_4
- bottleneck=1.3.5=py310hde88566_1
- 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
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.9.24=ha878542_0
- cairo=1.16.0=h6cf1ce9_1008
- certifi=2022.9.24=pyhd8ed1ab_0
- cffi=1.15.1=py310h74dc2b5_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.1.3=unix_pyhd8ed1ab_2
- colorama=0.4.6=pyhd8ed1ab_0
- cryptography=38.0.1=py310h9ce1e76_0
- cuda=11.7.1=0
- cuda-cccl=11.7.91=0
- cuda-command-line-tools=11.7.1=0
- cuda-compiler=11.7.1=0
- cuda-cudart=11.7.99=0
- cuda-cudart-dev=11.7.99=0
- cuda-cuobjdump=11.7.91=0
- cuda-cupti=11.7.101=0
- cuda-cuxxfilt=11.7.91=0
- cuda-demo-suite=11.8.86=0
- cuda-documentation=11.8.86=0
- cuda-driver-dev=11.7.99=0
- cuda-gdb=11.8.86=0
- cuda-libraries=11.7.1=0
- cuda-libraries-dev=11.7.1=0
- cuda-memcheck=11.8.86=0
- cuda-nsight=11.8.86=0
- cuda-nsight-compute=11.8.0=0
- cuda-nvcc=11.7.99=0
- cuda-nvdisasm=11.8.86=0
- cuda-nvml-dev=11.7.91=0
- cuda-nvprof=11.8.87=0
- cuda-nvprune=11.7.91=0
- cuda-nvrtc=11.7.99=0
- cuda-nvrtc-dev=11.7.99=0
- cuda-nvtx=11.7.91=0
- cuda-nvvp=11.8.87=0
- cuda-runtime=11.7.1=0
- cuda-sanitizer-api=11.8.86=0
- cuda-toolkit=11.7.1=0
- cuda-tools=11.7.1=0
- cuda-visual-tools=11.7.1=0
- cycler=0.11.0=pyhd8ed1ab_0
- dbus=1.13.6=h48d8840_2
- debugpy=1.5.1=py310h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- docutils=0.17.1=py310hff52083_3
- entrypoints=0.4=pyhd8ed1ab_0
- executing=0.8.3=pyhd3eb1b0_0
- expat=2.4.8=h27087fc_0
- ffmpeg=4.3=hf484d3e_0
- fftw=3.3.10=nompi_h77c792f_102
- flask=2.2.2=pyhd8ed1ab_0
- fontconfig=2.13.1=h6c09931_0
- fonttools=4.38.0=py310h5764c6d_1
- freetype=2.12.1=h4a9f257_0
- gds-tools=1.4.0.31=0
- gettext=0.21.1=h27087fc_0
- giflib=5.2.1=h7b6447c_0
- glib=2.68.4=h9c3ff4c_0
- glib-tools=2.68.4=h9c3ff4c_0
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- greenlet=1.1.2=py310hd8f1fbe_2
- gst-plugins-base=1.18.5=hf529b03_0
- gstreamer=1.18.5=h76c114f_0
- hdf5=1.12.1=nompi_h2386368_104
- icu=68.2=h9c3ff4c_0
- idna=3.4=py310h06a4308_0
- importlib-metadata=5.0.0=pyha770c72_1
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.17.0=pyh210e3f2_0
- ipython=8.6.0=pyh41d4057_1
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jedi=0.18.1=py310h06a4308_1
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h7f8727e_0
- jupyter_client=7.4.4=pyhd8ed1ab_0
- jupyter_core=4.11.1=py310hff52083_1
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.2=py310hbf28c38_1
- krb5=1.19.3=h3790be6_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libblas=3.9.0=12_linux64_mkl
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcblas=3.9.0=12_linux64_mkl
- libclang=11.1.0=default_ha53f305_1
- 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
- libcufile=1.4.0.31=0
- libcufile-dev=1.4.0.31=0
- libcurand=10.3.0.86=0
- libcurand-dev=10.3.0.86=0
- libcurl=7.86.0=h7bff187_1
- 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=1.8=h7f8727e_5
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libffi=3.3=he6710b0_2
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libglib=2.68.4=h3e27bee_0
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.2=h7f8727e_0
- libllvm11=11.1.0=hf817b99_3
- libnghttp2=1.47.0=h727a467_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
- libogg=1.3.4=h7f98852_1
- libopus=1.3.1=h7f98852_1
- libpng=1.6.37=hbc83047_0
- libpq=13.8=hd77ab85_0
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.10.0=haa6b8db_3
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.4.0=hecacb30_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.0.3=h7f8727e_2
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp=1.2.4=h11a3e52_0
- libwebp-base=1.2.4=h5eee18b_0
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.12=h72842e0_0
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=14.0.4=he0ac6c6_0
- lz4-c=1.9.3=h295c915_1
- lzo=2.10=h516909a_1000
- markupsafe=2.1.1=py310h5764c6d_2
- matplotlib=3.5.3=py310hff52083_2
- matplotlib-base=3.5.3=py310hf590b9c_0
- matplotlib-inline=0.1.6=py310h06a4308_0
- mdtraj=1.9.7=py310hd8d60c7_1
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py310h7f8727e_0
- mkl_fft=1.3.1=py310hd6ae3a3_0
- mkl_random=1.2.2=py310h00e6091_0
- mmcif_pdbx=2.0.0=pyh44b312d_0
- mmtf-python=1.1.3=pyhd8ed1ab_0
- moleculekit=1.5.0=py310_0
- msgpack-python=1.0.3=py310hd09550d_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.29=haf5c9bc_1
- mysql-libs=8.0.29=h28c427c_1
- nb_conda_kernels=2.3.1=py310hff52083_2
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.6=pyhd8ed1ab_0
- nettle=3.7.3=hbbd107a_1
- networkx=2.8.8=pyhd8ed1ab_0
- nsight-compute=2022.3.0.22=0
- nspr=4.32=h9c3ff4c_1
- nss=3.77=h2350873_0
- numexpr=2.8.3=py310hcea2de6_0
- numpy=1.23.3=py310hd5efca6_1
- numpy-base=1.23.3=py310h8e6c178_1
- openbabel=3.1.1=py310h154a6b4_3
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1s=h166bdaf_0
- packaging=21.3=pyhd8ed1ab_0
- pandas=1.4.4=py310h6a678d5_0
- parmed=3.4.3=py310hd8f1fbe_2
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h9c3ff4c_0
- pdb2pqr=3.5.2+20=py_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=9.2.0=py310hace64e9_1
- pip=22.2.2=py310h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- propka=3.4.0=py310hfdc917e_4
- psutil=5.9.3=py310h5764c6d_1
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pure_eval=0.2.2=pyhd3eb1b0_0
- pycairo=1.21.0=py310hb8a676c_2
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.11.2=pyhd3eb1b0_0
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.12.3=py310hff52083_8
- pyqt-impl=5.12.3=py310h1f8e252_8
- pyqt5-sip=4.19.18=py310h122e73d_8
- pyqtchart=5.12=py310hfcd6d55_8
- pyqtwebengine=5.12.1=py310hfcd6d55_8
- pysocks=1.7.1=py310h06a4308_0
- pytables=3.7.0=py310hf5df6ce_0
- python=3.10.6=haa1d7c7_1
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytorch=1.13.0=py3.10_cuda11.7_cudnn8.5.0_0
- pytorch-cuda=11.7=h67b0de4_0
- pytorch-mutex=1.0=cuda
- pytz=2022.6=pyhd8ed1ab_0
- pyzmq=23.2.0=py310h6a678d5_0
- qt=5.12.9=hda022c4_4
- rdkit=2022.03.2=py310h1c297d8_0
- readline=8.2=h5eee18b_0
- reportlab=3.5.68=py310h94fcab3_1
- requests=2.28.1=py310h06a4308_0
- scikit-learn=1.1.1=py310hffb9edd_0
- setuptools=65.5.0=py310h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- snappy=1.1.9=hbd366e4_1
- sqlalchemy=1.4.42=py310h5764c6d_1
- sqlite=3.39.3=h5082296_0
- stack_data=0.2.0=pyhd3eb1b0_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.13.0=py310_cu117
- torchvision=0.14.0=py310_cu117
- tornado=6.2=py310h5764c6d_1
- tqdm=4.64.1=pyhd8ed1ab_0
- traitlets=5.1.1=pyhd3eb1b0_0
- typing_extensions=4.3.0=py310h06a4308_0
- tzdata=2022f=h04d1e81_0
- unicodedata2=15.0.0=py310h5764c6d_0
- urllib3=1.26.12=py310h06a4308_0
- vina=1.1.101=0
- wcwidth=0.2.5=pyhd3eb1b0_0
- werkzeug=2.2.2=pyhd8ed1ab_0
- wheel=0.37.1=pyhd3eb1b0_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.2=h470a237_5
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h5eee18b_0
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.10.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=ha4553b6_0
- pip:
- functorch==1.13.0
- pyyaml==6.0
- scipy==1.9.3
- torchmd==0.0.2
prefix: /home/sipkam/anaconda3/envs/torchmdCUDA