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env.yml
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env.yml
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name: geodiff
channels:
- iwatobipen
- pytorch
- psi4
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- absl-py=0.12.0=pyhd8ed1ab_0
- aiohttp=3.7.4=py37h27cfd23_1
- ambit=0.3=h137fa24_1
- anyio=2.2.0=py37h89c1867_0
- argon2-cffi=20.1.0=py37h4abf009_2
- async-timeout=3.0.1=py_1000
- async_generator=1.10=py_0
- atomicwrites=1.4.0=py_0
- attrs=20.3.0=pyhd3deb0d_0
- babel=2.9.0=pyhd3deb0d_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.3=pyhd8ed1ab_0
- blas=1.0=mkl
- bleach=3.3.0=pyh44b312d_0
- blinker=1.4=py_1
- boost=1.74.0=py37he5a615d_2
- boost-cpp=1.74.0=h9359b55_0
- brotlipy=0.7.0=py37hb5d75c8_1001
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.17.1=h36c2ea0_0
- ca-certificates=2020.12.5=ha878542_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cachetools=4.2.1=pyhd8ed1ab_0
- cairo=1.16.0=h3fc0475_1005
- certifi=2020.12.5=py37h89c1867_1
- cffi=1.14.5=py37h261ae71_0
- chardet=3.0.4=py37he5f6b98_1008
- chemps2=1.8.9=h8c3debe_0
- click=7.1.2=pyh9f0ad1d_0
- cryptography=3.4.7=py37h5d9358c_0
- cudatoolkit=10.2.89=hfd86e86_1
- cycler=0.10.0=py_2
- debtcollector=2.2.0=py_0
- decorator=4.4.2=py_0
- deepdiff=3.3.0=py37_1
- defusedxml=0.7.1=pyhd8ed1ab_0
- dkh=1.2=h173d85e_2
- easydict=1.9=py_0
- entrypoints=0.3=pyhd8ed1ab_1003
- ffmpeg=4.3=hf484d3e_0
- fontconfig=2.13.1=h7e3eb15_1002
- freetype=2.10.4=h5ab3b9f_0
- gau2grid=1.3.1=h035aef0_0
- gdma=2.2.6=h0e1e685_6
- glib=2.68.0=h36276a3_0
- gmp=6.2.1=h2531618_2
- gnutls=3.6.5=h71b1129_1002
- google-auth=1.28.0=pyh44b312d_0
- google-auth-oauthlib=0.4.1=py_2
- grpcio=1.33.2=py37haffed2e_2
- h5py=2.8.0=py37h989c5e5_3
- hdf5=1.10.2=hba1933b_1
- icu=67.1=he1b5a44_0
- idna=2.10=pyh9f0ad1d_0
- importlib-metadata=3.10.0=py37h89c1867_0
- importlib_metadata=3.10.0=hd3eb1b0_0
- intel-openmp=2020.2=254
- ipykernel=5.5.3=py37h085eea5_0
- ipython=7.22.0=py37h085eea5_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=7.6.3=pyhd3deb0d_0
- jedi=0.18.0=py37h89c1867_2
- jinja2=2.11.3=pyh44b312d_0
- joblib=1.0.1=pyhd8ed1ab_0
- jpeg=9b=h024ee3a_2
- json5=0.9.5=pyh9f0ad1d_0
- jsonpickle=0.9.6=py37_0
- jsonschema=3.2.0=pyhd8ed1ab_3
- jupyter-packaging=0.7.12=pyhd8ed1ab_0
- jupyter_client=6.1.12=pyhd8ed1ab_0
- jupyter_core=4.7.1=py37h89c1867_0
- jupyter_server=1.5.1=py37h89c1867_0
- jupyterlab=3.0.12=pyhd8ed1ab_0
- jupyterlab_pygments=0.1.2=pyh9f0ad1d_0
- jupyterlab_server=2.4.0=pyhd8ed1ab_0
- jupyterlab_widgets=1.0.0=pyhd8ed1ab_1
- kiwisolver=1.3.1=py37hc928c03_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- libblas=3.9.0=1_h6e990d7_netlib
- libcblas=3.9.0=3_h893e4fe_netlib
- libffi=3.3=he6710b0_2
- libgcc-ng=9.3.0=h2828fa1_19
- libgfortran-ng=7.5.0=h14aa051_18
- libgfortran4=7.5.0=h14aa051_18
- libgomp=9.3.0=h2828fa1_19
- libiconv=1.15=h63c8f33_5
- libint=1.2.1=hb4a4fd4_6
- liblapack=3.9.0=3_h893e4fe_netlib
- libpng=1.6.37=hbc83047_0
- libprotobuf=3.14.0=h8c45485_0
- libsodium=1.0.18=h36c2ea0_1
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtiff=4.1.0=h2733197_1
- libuuid=2.32.1=h14c3975_1000
- libuv=1.40.0=h7b6447c_0
- libxc=4.3.4=h7b6447c_0
- libxcb=1.13=h14c3975_1002
- libxml2=2.9.10=h72b56ed_2
- lz4-c=1.9.3=h2531618_0
- markdown=3.3.4=pyhd8ed1ab_0
- markupsafe=1.1.1=py37hb5d75c8_2
- matplotlib-base=3.3.3=py37h4f6019d_0
- mistune=0.8.4=py37h4abf009_1002
- mkl=2020.2=256
- mkl-service=2.3.0=py37he8ac12f_0
- mkl_fft=1.3.0=py37h54f3939_0
- mkl_random=1.1.1=py37h0573a6f_0
- more-itertools=8.7.0=pyhd3eb1b0_0
- multidict=5.1.0=py37h27cfd23_2
- nbclassic=0.2.6=pyhd8ed1ab_0
- nbclient=0.5.3=pyhd8ed1ab_0
- nbconvert=6.0.7=py37h89c1867_3
- nbformat=5.1.3=pyhd8ed1ab_0
- ncurses=6.2=he6710b0_1
- nest-asyncio=1.5.1=pyhd8ed1ab_0
- nettle=3.4.1=hbb512f6_0
- networkx=2.5.1=pyhd8ed1ab_0
- ninja=1.10.2=py37hff7bd54_0
- nodejs=15.2.1=h914e61d_0
- notebook=6.3.0=py37h89c1867_0
- numpy=1.19.2=py37h54aff64_0
- numpy-base=1.19.2=py37hfa32c7d_0
- oauthlib=3.0.1=py_0
- olefile=0.46=py37_0
- openh264=2.1.0=hd408876_0
- openssl=1.1.1k=h7f98852_0
- packaging=20.9=pyh44b312d_0
- pandas=1.1.4=py37h10a2094_0
- pandoc=2.12=h7f98852_0
- pandocfilters=1.4.2=py_1
- parso=0.8.2=pyhd8ed1ab_0
- patsy=0.5.1=py_0
- pbr=5.5.1=pyh9f0ad1d_0
- pcmsolver=1.2.1=py37h142c950_0
- pcre=8.44=he1b5a44_0
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pillow=8.2.0=py37he98fc37_0
- pint=0.10=py_0
- pip=21.0.1=pyhd8ed1ab_0
- pixman=0.38.0=h516909a_1003
- pluggy=0.13.1=py37h06a4308_0
- prometheus_client=0.10.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.18=pyha770c72_0
- protobuf=3.14.0=py37h2531618_1
- psi4=1.3.2+ecbda83=py37h06ff01c_1
- psikit=0.2.0=py37_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- py=1.10.0=pyhd3eb1b0_0
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycairo=1.20.0=py37h01af8b0_1
- pycparser=2.20=pyh9f0ad1d_2
- pydantic=1.3=py37h516909a_0
- pygments=2.8.1=pyhd8ed1ab_0
- pyjwt=2.0.1=pyhd8ed1ab_1
- pyopenssl=20.0.1=pyhd8ed1ab_0
- pyparsing=2.4.7=pyh9f0ad1d_0
- pyrsistent=0.17.3=py37h4abf009_1
- pysocks=1.7.1=py37h89c1867_3
- pytest=4.6.11=py37_0
- python=3.7.10=hdb3f193_0
- python-dateutil=2.8.1=py_0
- python_abi=3.7=1_cp37m
- pytorch=1.8.1=py3.7_cuda10.2_cudnn7.6.5_0
- pytz=2021.1=pyhd8ed1ab_0
- pyyaml=5.3.1=py37hb5d75c8_1
- pyzmq=19.0.2=py37hac76be4_2
- qcelemental=0.17.0=py_0
- rdkit=2020.09.1=py37h0c252aa_0
- readline=8.1=h27cfd23_0
- requests=2.25.1=pyhd3deb0d_0
- requests-oauthlib=1.3.0=pyh9f0ad1d_0
- rsa=4.7.2=pyh44b312d_0
- scikit-learn=0.23.2=py37hddcf8d6_3
- scipy=1.5.3=py37h8911b10_0
- seaborn=0.11.1=hd8ed1ab_1
- seaborn-base=0.11.1=pyhd8ed1ab_1
- send2trash=1.5.0=py_0
- setuptools=52.0.0=py37h06a4308_0
- simint=0.7=h642920c_1
- six=1.15.0=py37h06a4308_0
- sniffio=1.2.0=py37h89c1867_1
- sqlite=3.35.4=hdfb4753_0
- statsmodels=0.12.2=py37h902c9e0_0
- tensorboard=2.4.1=pyhd8ed1ab_0
- tensorboard-plugin-wit=1.8.0=pyh44b312d_0
- terminado=0.9.4=py37h89c1867_0
- testpath=0.4.4=py_0
- threadpoolctl=2.1.0=pyh5ca1d4c_0
- tk=8.6.10=hbc83047_0
- torchaudio=0.8.1=py37
- torchvision=0.9.1=py37_cu102
- tornado=6.1=py37h4abf009_0
- tqdm=4.60.0=pyhd8ed1ab_0
- traitlets=5.0.5=py_0
- typing-extensions=3.7.4.3=0
- typing_extensions=3.7.4.3=py_0
- urllib3=1.26.4=pyhd8ed1ab_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- webencodings=0.5.1=py_1
- werkzeug=1.0.1=pyh9f0ad1d_0
- wheel=0.36.2=pyhd3eb1b0_0
- widgetsnbextension=3.5.1=py37h89c1867_4
- wrapt=1.12.1=py37h4abf009_2
- xorg-kbproto=1.0.7=h14c3975_1002
- xorg-libice=1.0.10=h516909a_0
- xorg-libsm=1.2.3=h84519dc_1000
- xorg-libx11=1.6.12=h516909a_0
- xorg-libxau=1.0.9=h14c3975_0
- xorg-libxdmcp=1.1.3=h516909a_0
- xorg-libxext=1.3.4=h516909a_0
- xorg-libxrender=0.9.10=h516909a_1002
- xorg-renderproto=0.11.1=h14c3975_1002
- xorg-xextproto=7.3.0=h14c3975_1002
- xorg-xproto=7.0.31=h14c3975_1007
- xtb=6.3.3=h323e27b_1
- xz=5.2.5=h7b6447c_0
- yaml=0.2.5=h516909a_0
- yarl=1.6.3=py37h4abf009_0
- zeromq=4.3.4=h2531618_0
- zipp=3.4.1=pyhd8ed1ab_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.9=haebb681_0