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environment.yml
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environment.yml
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name: geodock
channels:
- conda-forge
dependencies:
- defaults/linux-64::_libgcc_mutex==0.1=main
- defaults/linux-64::blas==1.0=mkl
- conda-forge/linux-64::ca-certificates==2023.7.22=hbcca054_0
- nvidia/linux-64::cuda-cudart==11.8.89=0
- nvidia/linux-64::cuda-cupti==11.8.87=0
- nvidia/linux-64::cuda-nvrtc==11.8.89=0
- nvidia/linux-64::cuda-nvtx==11.8.86=0
- defaults/linux-64::ld_impl_linux-64==2.38=h1181459_1
- nvidia/linux-64::libcublas==11.11.3.6=0
- nvidia/linux-64::libcufft==10.9.0.58=0
- nvidia/linux-64::libcufile==1.7.1.12=0
- nvidia/linux-64::libcurand==10.3.3.129=0
- nvidia/linux-64::libcusolver==11.4.1.48=0
- nvidia/linux-64::libcusparse==11.7.5.86=0
- defaults/linux-64::libgfortran5==11.2.0=h1234567_1
- nvidia/linux-64::libnpp==11.8.0.86=0
- nvidia/linux-64::libnvjpeg==11.9.0.86=0
- defaults/linux-64::libstdcxx-ng==11.2.0=h1234567_1
- pytorch/noarch::pytorch-mutex==1.0=cuda
- defaults/noarch::tzdata==2023c=h04d1e81_0
- nvidia/linux-64::cuda-libraries==11.8.0=0
- defaults/linux-64::libgfortran-ng==11.2.0=h00389a5_1
- defaults/linux-64::libgomp==11.2.0=h1234567_1
- defaults/linux-64::_openmp_mutex==5.1=1_gnu
- nvidia/linux-64::cuda-runtime==11.8.0=0
- defaults/linux-64::libgcc-ng==11.2.0=h1234567_1
- pytorch/linux-64::pytorch-cuda==11.8=h7e8668a_5
- defaults/linux-64::bzip2==1.0.8=h7b6447c_0
- conda-forge/linux-64::expat==2.2.10=h9c3ff4c_0
- defaults/linux-64::giflib==5.2.1=h5eee18b_3
- defaults/linux-64::gmp==6.2.1=h295c915_3
- defaults/linux-64::jpeg==9e=h5eee18b_1
- defaults/linux-64::lame==3.100=h7b6447c_0
- defaults/linux-64::lerc==3.0=h295c915_0
- defaults/linux-64::libdeflate==1.17=h5eee18b_0
- defaults/linux-64::libffi==3.4.4=h6a678d5_0
- defaults/linux-64::libiconv==1.16=h7f8727e_2
- defaults/linux-64::libtasn1==4.19.0=h5eee18b_0
- defaults/linux-64::libunistring==0.9.10=h27cfd23_0
- defaults/linux-64::libwebp-base==1.2.4=h5eee18b_1
- defaults/linux-64::lz4-c==1.9.4=h6a678d5_0
- defaults/linux-64::ncurses==6.4=h6a678d5_0
- defaults/linux-64::openh264==2.1.1=h4ff587b_0
- defaults/linux-64::openssl==3.0.10=h7f8727e_0
- conda-forge/linux-64::pcre==8.45=h9c3ff4c_0
- defaults/linux-64::tbb==2021.8.0=hdb19cb5_0
- defaults/linux-64::xz==5.4.2=h5eee18b_0
- conda-forge/linux-64::yaml==0.2.5=h7f98852_2
- defaults/linux-64::zlib==1.2.13=h5eee18b_0
- defaults/linux-64::glib==2.69.1=he621ea3_2
- defaults/linux-64::intel-openmp==2023.1.0=hdb19cb5_46305
- defaults/linux-64::libidn2==2.3.4=h5eee18b_0
- defaults/linux-64::libpng==1.6.39=h5eee18b_0
- defaults/linux-64::mpfr==4.0.2=hb69a4c5_1
- defaults/linux-64::nettle==3.7.3=hbbd107a_1
- defaults/linux-64::readline==8.2=h5eee18b_0
- defaults/linux-64::tk==8.6.12=h1ccaba5_0
- defaults/linux-64::zstd==1.5.5=hc292b87_0
- conda-forge/linux-64::dbus==1.13.6=he372182_0
- defaults/linux-64::freetype==2.12.1=h4a9f257_0
- defaults/linux-64::gnutls==3.6.15=he1e5248_0
- defaults/linux-64::libtiff==4.5.0=h6a678d5_2
- defaults/linux-64::mkl==2023.1.0=h213fc3f_46343
- defaults/linux-64::mpc==1.1.0=h10f8cd9_1
- defaults/linux-64::sqlite==3.41.2=h5eee18b_0
- pytorch/linux-64::ffmpeg==4.3=hf484d3e_0
- defaults/linux-64::lcms2==2.12=h3be6417_0
- defaults/linux-64::libwebp==1.2.4=h11a3e52_1
- defaults/linux-64::python==3.9.17=h955ad1f_0
- conda-forge/noarch::attrs==23.1.0=pyh71513ae_1
- conda-forge/noarch::backoff==2.2.1=pyhd8ed1ab_0
- conda-forge/noarch::backports==1.0=pyhd8ed1ab_3
- conda-forge/noarch::certifi==2023.7.22=pyhd8ed1ab_0
- defaults/noarch::charset-normalizer==2.0.4=pyhd3eb1b0_0
- conda-forge/noarch::click==8.1.7=unix_pyh707e725_0
- conda-forge/noarch::colorama==0.4.6=pyhd8ed1ab_0
- conda-forge/noarch::crashtest==0.4.1=pyhd8ed1ab_0
- conda-forge/noarch::distlib==0.3.7=pyhd8ed1ab_0
- conda-forge/noarch::exceptiongroup==1.1.3=pyhd8ed1ab_0
- defaults/linux-64::filelock==3.9.0=py39h06a4308_0
- conda-forge/noarch::fsspec==2023.6.0=pyh1a96a4e_0
- defaults/linux-64::gmpy2==2.1.2=py39heeb90bb_0
- defaults/linux-64::idna==3.4=py39h06a4308_0
- conda-forge/noarch::itsdangerous==2.1.2=pyhd8ed1ab_0
- conda-forge/noarch::jeepney==0.8.0=pyhd8ed1ab_0
- defaults/linux-64::joblib==1.2.0=py39h06a4308_0
- conda-forge/noarch::lockfile==0.12.2=py_1
- defaults/linux-64::markupsafe==2.1.1=py39h7f8727e_0
- conda-forge/noarch::mdurl==0.1.0=pyhd8ed1ab_0
- defaults/linux-64::mkl-service==2.4.0=py39h5eee18b_1
- conda-forge/noarch::more-itertools==10.1.0=pyhd8ed1ab_0
- defaults/linux-64::mpmath==1.3.0=py39h06a4308_0
- defaults/linux-64::msgpack-python==1.0.3=py39hd09550d_0
- defaults/linux-64::networkx==3.1=py39h06a4308_0
- conda-forge/noarch::ordered-set==4.1.0=pyhd8ed1ab_0
- conda-forge/noarch::packaging==23.1=pyhd8ed1ab_0
- defaults/linux-64::pillow==9.4.0=py39h6a678d5_0
- conda-forge/noarch::pkginfo==1.9.6=pyhd8ed1ab_0
- conda-forge/noarch::pkgutil-resolve-name==1.3.10=pyhd8ed1ab_0
- defaults/linux-64::platformdirs==2.5.2=py39h06a4308_0
- defaults/linux-64::poetry-core==1.5.1=py39h06a4308_0
- defaults/linux-64::psutil==5.9.0=py39h5eee18b_0
- conda-forge/noarch::ptyprocess==0.7.0=pyhd3deb0d_0
- defaults/noarch::pycparser==2.21=pyhd3eb1b0_0
- conda-forge/noarch::pygments==2.16.1=pyhd8ed1ab_0
- conda-forge/noarch::pyjwt==2.8.0=pyhd8ed1ab_0
- defaults/linux-64::pyparsing==3.0.9=py39h06a4308_0
- defaults/linux-64::pyrsistent==0.18.0=py39heee7806_0
- defaults/linux-64::pysocks==1.7.1=py39h06a4308_0
- conda-forge/noarch::python-editor==1.0.4=py_0
- defaults/linux-64::python-installer==0.6.0=py39h06a4308_0
- conda-forge/noarch::python-multipart==0.0.6=pyhd8ed1ab_0
- conda-forge/linux-64::python_abi==3.9=2_cp39
- conda-forge/noarch::pytz==2023.3=pyhd8ed1ab_0
- conda-forge/noarch::readchar==4.0.5=pyhd8ed1ab_0
- defaults/linux-64::setuptools==68.0.0=py39h06a4308_0
- conda-forge/noarch::shellingham==1.5.3=pyhd8ed1ab_0
- conda-forge/noarch::six==1.16.0=pyh6c4a22f_0
- conda-forge/noarch::sniffio==1.3.0=pyhd8ed1ab_0
- conda-forge/noarch::soupsieve==2.3.2.post1=pyhd8ed1ab_0
- defaults/noarch::threadpoolctl==2.2.0=pyh0d69192_0
- conda-forge/noarch::tomli==2.0.1=pyhd8ed1ab_0
- conda-forge/noarch::tomlkit==0.12.1=pyha770c72_0
- defaults/linux-64::tqdm==4.65.0=py39hb070fc8_0
- conda-forge/noarch::traitlets==5.9.0=pyhd8ed1ab_0
- conda-forge/noarch::trove-classifiers==2023.8.7=pyhd8ed1ab_0
- defaults/linux-64::typing_extensions==4.7.1=py39h06a4308_0
- conda-forge/noarch::webencodings==0.5.1=py_1
- conda-forge/noarch::websocket-client==1.6.1=pyhd8ed1ab_0
- defaults/linux-64::websockets==10.4=py39h5eee18b_1
- defaults/linux-64::wheel==0.38.4=py39h06a4308_0
- conda-forge/noarch::zipp==3.16.2=pyhd8ed1ab_0
- conda-forge/noarch::anyio==3.7.1=pyhd8ed1ab_0
- conda-forge/noarch::backports.functools_lru_cache==1.6.5=pyhd8ed1ab_0
- conda-forge/noarch::beautifulsoup4==4.12.2=pyha770c72_0
- defaults/linux-64::cffi==1.15.1=py39h5eee18b_3
- conda-forge/noarch::deepdiff==5.8.1=pyhd8ed1ab_0
- conda-forge/noarch::h11==0.14.0=pyhd8ed1ab_0
- conda-forge/noarch::html5lib==1.1=pyh9f0ad1d_0
- conda-forge/noarch::importlib-metadata==6.8.0=pyha770c72_0
- conda-forge/noarch::importlib_resources==6.0.1=pyhd8ed1ab_0
- conda-forge/noarch::jaraco.classes==3.3.0=pyhd8ed1ab_0
- defaults/linux-64::jinja2==3.1.2=py39h06a4308_0
- conda-forge/noarch::lightning-utilities==0.9.0=pyhd8ed1ab_0
- conda-forge/noarch::markdown-it-py==3.0.0=pyhd8ed1ab_0
- defaults/linux-64::numpy-base==1.25.2=py39hb5e798b_0
- conda-forge/noarch::pexpect==4.8.0=pyh1a96a4e_2
- defaults/linux-64::pip==23.2.1=py39h06a4308_0
- defaults/linux-64::poetry-plugin-export==1.3.0=py39h4849bfd_0
- conda-forge/noarch::pyproject_hooks==1.0.0=pyhd8ed1ab_0
- conda-forge/noarch::python-dateutil==2.8.2=pyhd8ed1ab_0
- conda-forge/linux-64::pyyaml==6.0=py39hb9d737c_4
- defaults/linux-64::sympy==1.11.1=py39h06a4308_0
- defaults/linux-64::typing-extensions==4.7.1=py39h06a4308_0
- conda-forge/linux-64::virtualenv==20.17.1=py39hf3d152e_0
- conda-forge/noarch::arrow==1.2.3=pyhd8ed1ab_0
- defaults/linux-64::brotlipy==0.7.0=py39h27cfd23_1003
- conda-forge/noarch::croniter==1.4.1=pyhd8ed1ab_0
- defaults/linux-64::cryptography==41.0.2=py39h22a60cf_0
- conda-forge/noarch::dateutils==0.6.12=py_0
- conda-forge/noarch::importlib_metadata==6.8.0=hd8ed1ab_0
- conda-forge/noarch::jsonschema==4.17.3=pyhd8ed1ab_0
- defaults/linux-64::pydantic==1.10.8=py39h5eee18b_0
- conda-forge/noarch::python-build==0.10.0=pyhd8ed1ab_1
- conda-forge/noarch::rich==13.5.1=pyhd8ed1ab_0
- conda-forge/noarch::starlette==0.27.0=pyhd8ed1ab_0
- conda-forge/linux-64::uvicorn==0.23.2=py39hf3d152e_0
- conda-forge/noarch::wcwidth==0.2.6=pyhd8ed1ab_0
- conda-forge/noarch::blessed==1.19.1=pyhe4f9e05_2
- conda-forge/noarch::fastapi==0.101.1=pyhd8ed1ab_0
- defaults/linux-64::pyopenssl==23.2.0=py39h06a4308_0
- conda-forge/linux-64::secretstorage==3.3.3=py39hf3d152e_1
- conda-forge/noarch::starsessions==1.3.0=pyhd8ed1ab_0
- conda-forge/linux-64::keyring==23.13.1=py39hf3d152e_0
- defaults/linux-64::urllib3==1.26.16=py39h06a4308_0
- defaults/linux-64::dulwich==0.21.3=py39h5eee18b_0
- defaults/linux-64::requests==2.31.0=py39h06a4308_0
- defaults/linux-64::cachecontrol==0.12.11=py39h06a4308_1
- conda-forge/noarch::lightning-cloud==0.5.37=pyhd8ed1ab_0
- conda-forge/noarch::requests-toolbelt==0.10.1=pyhd8ed1ab_0
- conda-forge/noarch::cleo==2.0.1=pyhd8ed1ab_0
- defaults/linux-64::poetry==1.4.0=py39h06a4308_0
- conda-forge/noarch::inquirer==3.1.3=pyhd8ed1ab_0
- conda-forge/noarch::torchmetrics==1.0.3=pyhd8ed1ab_0
- defaults/linux-64::mkl_fft==1.3.6=py39h417a72b_1
- defaults/linux-64::mkl_random==1.2.2=py39h417a72b_1
- defaults/linux-64::numpy==1.25.2=py39h5f9d8c6_0
- defaults/linux-64::rapidfuzz==2.13.7=py39h417a72b_0
- defaults/linux-64::scipy==1.11.1=py39h5f9d8c6_0
- defaults/linux-64::scikit-learn==1.3.0=py39h1128e8f_0
- conda-forge/noarch::pytorch-lightning==2.0.7=pyhd8ed1ab_0
- conda-forge/noarch::lightning==2.0.7=pyhd8ed1ab_0
- pyg/linux-64::pyg==2.3.1=py39_torch_2.0.0_cu118
- pytorch/linux-64::pytorch==2.0.1=py3.9_cuda11.8_cudnn8.7.0_0
- pytorch/linux-64::torchaudio==2.0.2=py39_cu118
- pytorch/linux-64::torchtriton==2.0.0=py39
- pytorch/linux-64::torchvision==0.15.2=py39_cu118