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environment.yaml
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name: apodock
channels:
- defaults
- bioconda
- conda-forge
- nvidia
- pytorch
- pyg
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- blas=1.0=mkl
- bottleneck=1.3.7=py38ha9d4c09_0
- brotli=1.0.9=h5eee18b_8
- brotli-bin=1.0.9=h5eee18b_8
- brotli-python=1.0.9=py38h6a678d5_8
- bzip2=1.0.8=h5eee18b_6
- c-ares=1.19.1=h5eee18b_0
- ca-certificates=2024.9.24=h06a4308_0
- cairo=1.16.0=hb05425b_5
- certifi=2024.8.30=py38h06a4308_0
- charset-normalizer=3.3.2=pyhd3eb1b0_0
- contourpy=1.0.5=py38hdb19cb5_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- curl=8.9.1=hdbd6064_0
- cycler=0.11.0=pyhd3eb1b0_0
- cyrus-sasl=2.1.28=h52b45da_1
- dbus=1.13.18=hb2f20db_0
- einops=0.8.0=pyhd8ed1ab_0
- expat=2.6.3=h6a678d5_0
- ffmpeg=4.3=hf484d3e_0
- fontconfig=2.14.1=h55d465d_3
- fonttools=4.51.0=py38h5eee18b_0
- freetype=2.12.1=h4a9f257_0
- glew=2.1.0=h295c915_3
- glib=2.78.4=h6a678d5_0
- glib-tools=2.78.4=h6a678d5_0
- glm=0.9.9.4=hc9558a2_0
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- greenlet=3.0.1=py38h6a678d5_0
- gst-plugins-base=1.14.1=h6a678d5_1
- gstreamer=1.14.1=h5eee18b_1
- hdf4=4.2.13=h3ca952b_2
- hdf5=1.10.5=nompi_h5b725eb_1114
- icu=73.1=h6a678d5_0
- idna=3.7=py38h06a4308_0
- importlib_resources=6.4.0=py38h06a4308_0
- intel-openmp=2023.1.0=hdb19cb5_46306
- joblib=1.4.2=pyhd8ed1ab_0
- jpeg=9e=h5eee18b_3
- kiwisolver=1.4.4=py38h6a678d5_0
- krb5=1.20.1=h143b758_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.40=h12ee557_0
- lerc=3.0=h295c915_0
- libblas=3.9.0=1_h86c2bf4_netlib
- libboost=1.82.0=h109eef0_2
- libboost-python=1.82.0=py38hae673b5_6
- libbrotlicommon=1.0.9=h5eee18b_8
- libbrotlidec=1.0.9=h5eee18b_8
- libbrotlienc=1.0.9=h5eee18b_8
- libcblas=3.9.0=5_h92ddd45_netlib
- libclang=14.0.6=default_hc6dbbc7_1
- libclang13=14.0.6=default_he11475f_1
- libcups=2.4.2=h2d74bed_1
- libcurl=8.9.1=h251f7ec_0
- libdeflate=1.17=h5eee18b_1
- libedit=3.1.20230828=h5eee18b_0
- libev=4.33=h7f8727e_1
- libffi=3.4.4=h6a678d5_1
- libgcc-ng=14.1.0=h77fa898_0
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libglib=2.78.4=hdc74915_0
- libglu=9.0.0=hf484d3e_1
- libiconv=1.16=h5eee18b_3
- libidn2=2.3.4=h5eee18b_0
- liblapack=3.9.0=5_h92ddd45_netlib
- libllvm14=14.0.6=hecde1de_4
- libnetcdf=4.7.4=nompi_h9f9fd6a_101
- libnghttp2=1.57.0=h2d74bed_0
- libpng=1.6.39=h5eee18b_0
- libpq=12.17=hdbd6064_0
- libssh2=1.11.0=h251f7ec_0
- libstdcxx-ng=14.1.0=hc0a3c3a_0
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.1=h6a678d5_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.41.5=h5eee18b_0
- libwebp-base=1.3.2=h5eee18b_1
- libxcb=1.15=h7f8727e_0
- libxkbcommon=1.0.1=h097e994_2
- libxml2=2.13.1=hfdd30dd_2
- llvm-openmp=14.0.6=h9e868ea_0
- lz4-c=1.9.4=h6a678d5_1
- matplotlib-base=3.7.2=py38h1128e8f_0
- mkl=2023.1.0=h213fc3f_46344
- mkl-service=2.4.0=py38h5eee18b_1
- mkl_fft=1.3.8=py38h5eee18b_0
- mkl_random=1.2.4=py38hdb19cb5_0
- mysql=5.7.24=h721c034_2
- ncurses=6.4=h6a678d5_0
- nettle=3.7.3=hbbd107a_1
- networkx=3.1=pyhd8ed1ab_0
- numpy=1.24.4=py38h59b608b_0
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.5.2=he7f1fd0_0
- openssl=3.0.15=h5eee18b_0
- packaging=24.1=py38h06a4308_0
- pandas=2.0.3=py38h1128e8f_0
- pcre2=10.42=hebb0a14_1
- pillow=10.4.0=py38h5eee18b_0
- pip=24.2=py38h06a4308_0
- pixman=0.40.0=h7f8727e_1
- platformdirs=3.10.0=py38h06a4308_0
- ply=3.11=py38_0
- pmw=2.0.1=py38h578d9bd_1008
- pooch=1.7.0=py38h06a4308_0
- prody=2.4.1=pyh94de1ce_1
- pycairo=1.23.0=py38hd1222b9_0
- pymol-open-source=2.5.0=py38h8341299_4
- pyqt=5.15.10=py38h6a678d5_0
- pyqt5-sip=12.13.0=py38h5eee18b_0
- pysocks=1.7.1=py38h06a4308_0
- python=3.8.16=h955ad1f_4
- python-dateutil=2.9.0post0=py38h06a4308_2
- python-tzdata=2023.3=pyhd3eb1b0_0
- python_abi=3.8=2_cp38
- pytorch=1.12.1=py3.8_cuda11.3_cudnn8.3.2_0
- pytorch-mutex=1.0=cuda
- qt-main=5.15.2=h53bd1ea_10
- rdkit=2023.03.3=py38h6c71e64_1
- readline=8.2=h5eee18b_0
- reportlab=3.5.67=py38hfdd840d_1
- requests=2.32.3=py38h06a4308_0
- scikit-learn-extra=0.3.0=py38h495e488_0
- setuptools=75.1.0=py38h06a4308_0
- sip=6.7.12=py38h6a678d5_0
- six=1.16.0=pyhd3eb1b0_1
- sqlalchemy=2.0.34=py38h00e1ef3_0
- sqlite=3.45.3=h5eee18b_0
- tbb=2021.8.0=hdb19cb5_0
- threadpoolctl=3.5.0=pyhc1e730c_0
- tk=8.6.14=h39e8969_0
- tomli=2.0.1=py38h06a4308_0
- torchaudio=0.12.1=py38_cu113
- torchvision=0.13.1=py38_cu113
- typing-extensions=4.11.0=py38h06a4308_0
- typing_extensions=4.11.0=py38h06a4308_0
- unicodedata2=15.1.0=py38h5eee18b_0
- urllib3=2.2.3=py38h06a4308_0
- wheel=0.44.0=py38h06a4308_0
- xz=5.4.6=h5eee18b_1
- zipp=3.20.2=py38h06a4308_0
- zlib=1.2.13=h5eee18b_1
- zstd=1.5.6=hc292b87_0
- pip:
- absl-py==2.1.0
- aiohappyeyeballs==2.4.3
- aiohttp==3.10.10
- aiosignal==1.3.1
- argparse==1.4.0
- async-timeout==4.0.3
- atom3d==0.2.6
- attrs==24.2.0
- biopython==1.83
- blosc2==2.0.0
- click==8.1.7
- contextlib2==21.6.0
- cython==3.0.11
- dill==0.3.9
- dm-tree==0.1.8
- easy-parallel==0.1.6
- freesasa==2.2.1
- frozenlist==1.5.0
- fsspec==2024.10.0
- h5py==3.11.0
- jinja2==3.1.4
- lmdb==1.5.1
- markupsafe==2.1.5
- ml-collections==0.1.1
- msgpack==1.1.0
- multidict==6.1.0
- multipledispatch==1.0.0
- multiprocess==0.70.17
- numexpr==2.8.6
- pathos==0.3.3
- pox==0.3.5
- ppft==1.7.6.9
- propcache==0.2.0
- psutil==6.1.0
- py-cpuinfo==9.0.0
- pyparsing==3.1.4
- pyrr==0.10.3
- python-dotenv==1.0.1
- pytz==2024.2
- pyyaml==6.0.2
- scikit-learn==1.3.2
- scipy==1.10.1
- tables==3.8.0
- torch-cluster==1.6.3
- torch-geometric==2.6.1
- torch-scatter==2.1.2
- tqdm==4.66.6
- tzdata==2024.2
- yarl==1.15.2
prefix: /export/home/luod111/miniconda3/envs/apodock