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environment.yml
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environment.yml
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name: chemml
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_llvm
- _tflow_select=2.3.0=eigen
- absl-py=0.15.0=pyhd8ed1ab_0
- aiohttp=3.7.4.post0=py38h497a2fe_0
- alabaster=0.7.12=py_0
- alsa-lib=1.2.3=h516909a_0
- appdirs=1.4.4=pyhd3eb1b0_0
- argh=0.26.2=py38_0
- astroid=2.5=py38h06a4308_1
- astunparse=1.6.3=pyhd8ed1ab_0
- async-timeout=3.0.1=py_1000
- async_generator=1.10=pyhd3eb1b0_0
- atomicwrites=1.4.0=py_0
- attrs=21.2.0=pyhd8ed1ab_0
- autopep8=1.5.6=pyhd3eb1b0_0
- babel=2.9.1=pyh44b312d_0
- backcall=0.2.0=pyhd3eb1b0_0
- black=19.10b0=py_0
- blas=2.112=openblas
- blas-devel=3.9.0=12_linux64_openblas
- bleach=4.0.0=pyhd3eb1b0_0
- blinker=1.4=py_1
- boost=1.74.0=py38hc10631b_3
- boost-cpp=1.74.0=h312852a_4
- brotlipy=0.7.0=py38h497a2fe_1001
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.5.18.1=ha878542_0
- cachetools=4.2.4=pyhd8ed1ab_0
- cairo=1.16.0=h6cf1ce9_1008
- certifi=2022.5.18.1=py38h578d9bd_0
- cffi=1.14.6=py38h3931269_1
- chardet=4.0.0=py38h578d9bd_1
- click=8.0.3=py38h578d9bd_0
- cloudpickle=2.0.0=pyhd3eb1b0_0
- colorama=0.4.4=pyh9f0ad1d_0
- cryptography=35.0.0=py38h3e25421_1
- cudatoolkit=11.2.2=hbe64b41_10
- cudnn=8.1.0.77=h90431f1_0
- cycler=0.11.0=pyhd8ed1ab_0
- dataclasses=0.8=pyhc8e2a94_3
- dbus=1.13.6=h48d8840_2
- debugpy=1.4.1=py38h295c915_0
- decorator=5.1.0=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- diff-match-patch=20200713=pyhd3eb1b0_0
- docutils=0.17.1=py38h578d9bd_0
- entrypoints=0.3=py38_0
- expat=2.4.1=h9c3ff4c_0
- flake8=3.9.0=pyhd3eb1b0_0
- fontconfig=2.13.1=hba837de_1005
- freetype=2.10.4=h0708190_1
- future=0.18.2=py38_1
- gast=0.3.3=py_0
- gettext=0.19.8.1=h73d1719_1008
- glib=2.70.0=h780b84a_1
- glib-tools=2.70.0=h780b84a_1
- google-auth=1.35.0=pyh6c4a22f_0
- google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
- google-pasta=0.2.0=pyh8c360ce_0
- greenlet=1.1.2=py38h709712a_0
- grpcio=1.41.1=py38hdd6454d_0
- gst-plugins-base=1.18.5=hf529b03_1
- gstreamer=1.18.5=h9f60fe5_1
- h5py=2.10.0=nompi_py38h9915d05_106
- hdf5=1.10.6=nompi_h6a2412b_1114
- icu=68.2=h9c3ff4c_0
- idna=2.10=pyh9f0ad1d_0
- imagesize=1.2.0=py_0
- importlib-metadata=4.8.1=py38h578d9bd_0
- importlib_metadata=4.8.1=hd3eb1b0_0
- intervaltree=3.1.0=pyhd3eb1b0_0
- ipykernel=6.4.1=py38h06a4308_1
- ipython=7.27.0=py38hb070fc8_0
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- isort=5.9.3=pyhd3eb1b0_0
- jbig=2.1=h7f98852_2003
- jedi=0.17.2=py38h06a4308_1
- jeepney=0.7.1=pyhd3eb1b0_0
- jinja2=3.0.2=pyhd8ed1ab_0
- joblib=1.1.0=pyhd8ed1ab_0
- jpeg=9d=h36c2ea0_0
- jsonschema=3.2.0=pyhd3eb1b0_2
- jupyter_client=6.1.12=pyhd3eb1b0_0
- jupyter_core=4.8.1=py38h06a4308_0
- jupyterlab_pygments=0.1.2=py_0
- keras-applications=1.0.8=py_1
- keras-preprocessing=1.1.2=pyhd8ed1ab_0
- keyring=23.1.0=py38h06a4308_0
- kiwisolver=1.3.2=py38h1fd1430_0
- krb5=1.19.2=hcc1bbae_2
- lazy-object-proxy=1.6.0=py38h27cfd23_0
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=3.0=h9c3ff4c_0
- libblas=3.9.0=12_linux64_openblas
- libcblas=3.9.0=12_linux64_openblas
- libcurl=7.79.1=h2574ce0_1
- libdeflate=1.8=h7f98852_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libffi=3.4.2=h9c3ff4c_4
- libgcc-ng=11.2.0=h1d223b6_11
- libgfortran-ng=11.2.0=h69a702a_11
- libgfortran5=11.2.0=h5c6108e_11
- libglib=2.70.0=h174f98d_1
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=12_linux64_openblas
- liblapacke=3.9.0=12_linux64_openblas
- libllvm11=11.1.0=hf817b99_2
- libnghttp2=1.43.0=h812cca2_1
- libnsl=2.0.0=h7f98852_0
- libogg=1.3.4=h7f98852_1
- libopenblas=0.3.18=pthreads_h8fe5266_0
- libopus=1.3.1=h7f98852_1
- libpng=1.6.37=h21135ba_2
- libpq=13.3=hd57d9b9_1
- libprotobuf=3.19.1=h780b84a_0
- libsodium=1.0.18=h7b6447c_0
- libspatialindex=1.9.3=h2531618_0
- libssh2=1.10.0=ha56f1ee_2
- libstdcxx-ng=11.2.0=he4da1e4_11
- libtiff=4.3.0=h6f004c6_2
- libuuid=2.32.1=h7f98852_1000
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.2.1=h7f98852_0
- libxcb=1.13=h7f98852_1003
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.12=h72842e0_0
- libzlib=1.2.11=h36c2ea0_1013
- llvm-openmp=12.0.1=h4bd325d_1
- lz4-c=1.9.3=h9c3ff4c_1
- markdown=3.3.4=pyhd8ed1ab_0
- markupsafe=2.0.1=py38h497a2fe_0
- matplotlib=3.3.4=py38h578d9bd_0
- matplotlib-base=3.3.4=py38h0efea84_0
- matplotlib-inline=0.1.2=pyhd3eb1b0_2
- mccabe=0.6.1=py38_1
- mistune=0.8.4=py38h7b6447c_1000
- multidict=5.2.0=py38h497a2fe_0
- mypy_extensions=0.4.3=py38_0
- mysql-common=8.0.27=ha770c72_1
- mysql-libs=8.0.27=hfa10184_1
- nbclient=0.5.3=pyhd3eb1b0_0
- nbconvert=6.1.0=py38h06a4308_0
- nbformat=5.1.3=pyhd3eb1b0_0
- ncurses=6.2=h58526e2_4
- nest-asyncio=1.5.1=pyhd3eb1b0_0
- nspr=4.32=h9c3ff4c_0
- nss=3.71=hb5efdd6_0
- numpy=1.20.1=py38h5a90a98_0
- numpy-base=1.20.1=py38h34387ca_0
- numpydoc=1.1.0=py_1
- oauthlib=3.1.1=pyhd8ed1ab_0
- olefile=0.46=pyh9f0ad1d_1
- openblas=0.3.18=pthreads_h4748800_0
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1o=h166bdaf_0
- opt_einsum=3.3.0=pyhd8ed1ab_1
- packaging=21.0=pyhd8ed1ab_0
- pandas=1.2.2=py38h51da96c_0
- pandoc=2.12=h7f98852_0
- pandocfilters=1.4.3=py38h06a4308_1
- parso=0.7.0=py_0
- pathspec=0.7.0=py_0
- pcre=8.45=h9c3ff4c_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.3.2=py38h8e6f84c_0
- pixman=0.40.0=h36c2ea0_0
- pluggy=1.0.0=py38h06a4308_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- protobuf=3.19.1=py38h709712a_0
- psutil=5.8.0=py38h27cfd23_1
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycairo=1.20.1=py38hf61ee4a_0
- pycodestyle=2.6.0=pyhd3eb1b0_0
- pycparser=2.20=pyh9f0ad1d_2
- pydocstyle=6.1.1=pyhd3eb1b0_0
- pyflakes=2.2.0=pyhd3eb1b0_0
- pygments=2.10.0=pyhd8ed1ab_0
- pyjwt=2.3.0=pyhd8ed1ab_0
- pylint=2.7.4=py38h06a4308_1
- pyls-black=0.4.6=hd3eb1b0_0
- pyls-spyder=0.3.2=pyhd3eb1b0_0
- pyopenssl=21.0.0=pyhd8ed1ab_0
- pyparsing=3.0.4=pyhd8ed1ab_0
- pyqt=5.12.3=py38h578d9bd_7
- pyqt-impl=5.12.3=py38h7400c14_7
- pyqt5-sip=4.19.18=py38h709712a_7
- pyqtchart=5.12=py38h7400c14_7
- pyqtwebengine=5.12.1=py38h7400c14_7
- pyrsistent=0.17.3=py38h7b6447c_0
- pysocks=1.7.1=py38h578d9bd_3
- python=3.8.12=hb7a2778_2_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-jsonrpc-server=0.4.0=py_0
- python-language-server=0.36.2=pyhd3eb1b0_0
- python_abi=3.8=2_cp38
- pytz=2021.3=pyhd8ed1ab_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyxdg=0.27=pyhd3eb1b0_0
- pyyaml=6.0=py38h497a2fe_0
- pyzmq=22.2.1=py38h295c915_1
- qdarkstyle=2.8.1=py_0
- qt=5.12.9=hda022c4_4
- qtawesome=1.0.2=pyhd3eb1b0_0
- qtconsole=5.1.1=pyhd3eb1b0_0
- qtpy=1.10.0=pyhd3eb1b0_0
- rdkit=2020.09.4=py38h2bca085_0
- readline=8.1=h46c0cb4_0
- regex=2021.8.3=py38h7f8727e_0
- reportlab=3.5.68=py38hadf75a6_0
- requests=2.25.1=pyhd3deb0d_0
- requests-oauthlib=1.3.0=pyh9f0ad1d_0
- rope=0.19.0=pyhd3eb1b0_0
- rsa=4.7.2=pyh44b312d_0
- rtree=0.9.7=py38h06a4308_1
- scikit-learn=0.23.2=py38h5d63f67_3
- scipy=1.6.2=py38h7b17777_0
- secretstorage=3.3.1=py38h06a4308_0
- setuptools=58.3.0=py38h578d9bd_0
- six=1.16.0=pyh6c4a22f_0
- snowballstemmer=2.1.0=pyhd8ed1ab_0
- sortedcontainers=2.4.0=pyhd3eb1b0_0
- sphinx=4.2.0=pyh6c4a22f_0
- sphinxcontrib-applehelp=1.0.2=py_0
- sphinxcontrib-devhelp=1.0.2=py_0
- sphinxcontrib-htmlhelp=2.0.0=pyhd8ed1ab_0
- sphinxcontrib-jsmath=1.0.1=py_0
- sphinxcontrib-qthelp=1.0.3=py_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_0
- spyder=4.2.5=py38h06a4308_0
- spyder-kernels=1.10.2=py38h06a4308_0
- sqlalchemy=1.4.26=py38h497a2fe_0
- sqlite=3.36.0=h9cd32fc_2
- tensorboard-plugin-wit=1.6.0=pyh9f0ad1d_0
- tensorflow-base=2.3.0=eigen_py38hb57a387_0
- termcolor=1.1.0=py_2
- testpath=0.5.0=pyhd3eb1b0_0
- textdistance=4.2.1=pyhd3eb1b0_0
- threadpoolctl=3.0.0=pyh8a188c0_0
- three-merge=0.1.1=pyhd3eb1b0_0
- tk=8.6.11=h27826a3_1
- toml=0.10.2=pyhd3eb1b0_0
- tornado=6.1=py38h497a2fe_1
- traitlets=5.1.0=pyhd3eb1b0_0
- typed-ast=1.4.3=py38h7f8727e_1
- typing-extensions=3.10.0.2=hd8ed1ab_0
- typing_extensions=3.10.0.2=pyha770c72_0
- ujson=4.0.2=py38h2531618_0
- urllib3=1.26.7=pyhd8ed1ab_0
- watchdog=1.0.2=py38h06a4308_1
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py38_1
- werkzeug=2.0.1=pyhd8ed1ab_0
- wheel=0.37.0=pyhd8ed1ab_1
- wrapt=1.13.3=py38h497a2fe_0
- wurlitzer=2.1.1=py38h06a4308_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- 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=5.2.5=h516909a_1
- yaml=0.2.5=h516909a_0
- yapf=0.31.0=pyhd3eb1b0_0
- yarl=1.7.0=py38h497a2fe_0
- zeromq=4.3.4=h2531618_0
- zipp=3.6.0=pyhd8ed1ab_0
- zlib=1.2.11=h36c2ea0_1013
- zstd=1.5.0=ha95c52a_0
- pip:
- bayesian-bootstrap==1.0.5
- dm-tree==0.1.6
- flatbuffers==2.0
- iprogress==0.4
- keras==2.7.0
- libclang==13.0.0
- llvmlite==0.36.0
- nonconformist==2.1.0
- numba==0.53.1
- pip==22.1.1
- shap==0.39.0
- slicer==0.0.7
- tensorboard==2.8.0
- tensorboard-data-server==0.6.1
- tensorflow==2.7.0
- tensorflow-estimator==2.7.0
- tensorflow-io-gcs-filesystem==0.24.0
- tensorflow-probability==0.15.0
- tf-estimator-nightly==2.8.0.dev2021122109
- tqdm==4.60.0
prefix: /home/cg588/anaconda3/envs/chemml