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custom_environment.yml
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custom_environment.yml
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name: deepspinn
channels:
- bioconda
- dglteam
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=4.5=1_gnu
- _tflow_select=2.3.0=mkl
- absl-py=0.13.0=py39h06a4308_0
- aiohttp-cors=0.7.0=pyhd3eb1b0_0
- aioredis=1.3.1=pyhd3eb1b0_0
- argon2-cffi=20.1.0=py39h27cfd23_1
- astor=0.8.1=py39h06a4308_0
- astunparse=1.6.3=py_0
- async-timeout=3.0.1=py39h06a4308_0
- async_generator=1.10=pyhd3eb1b0_0
- attrs=21.2.0=pyhd3eb1b0_0
- babel=2.9.1=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- bleach=4.0.0=pyhd3eb1b0_0
- blessings=1.7=py39h06a4308_1002
- blinker=1.4=py39h06a4308_0
- bokeh=2.3.3=py39h06a4308_0
- boost=1.74.0=py39h5472131_3
- boost-cpp=1.74.0=hc6e9bd1_2
- brotli=1.0.9=he6710b0_2
- brotlipy=0.7.0=py39h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.17.1=h27cfd23_0
- ca-certificates=2021.10.8=ha878542_0
- cachetools=4.2.2=pyhd3eb1b0_0
- cairo=1.16.0=hf32fb01_1
- cffi=1.14.6=py39h400218f_0
- click=8.0.1=pyhd3eb1b0_0
- cloudpickle=1.6.0=py_0
- colorama=0.4.4=pyhd3eb1b0_0
- colorful=0.5.4=pyhd3eb1b0_0
- coverage=5.5=py39h27cfd23_2
- cryptography=3.4.7=py39hd23ed53_0
- cudatoolkit=11.2.2=he111cf0_8
- cycler=0.10.0=py39h06a4308_0
- cython=0.29.24=py39h295c915_0
- cytoolz=0.11.0=py39h27cfd23_0
- dask=2021.7.2=pyhd3eb1b0_0
- dask-core=2021.7.2=pyhd3eb1b0_0
- decorator=5.0.9=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- dgl=0.6.1=py39_0
- dgl-cuda10.2=0.6.1=py39_0
- distributed=2021.7.2=py39h06a4308_0
- entrypoints=0.3=py39h06a4308_0
- fftw=3.3.9=h27cfd23_1
- filelock=3.0.12=pyhd3eb1b0_1
- fontconfig=2.13.1=h6c09931_0
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.10.4=h5ab3b9f_0
- fsspec=2021.7.0=pyhd3eb1b0_0
- gast=0.4.0=py_0
- glib=2.69.0=h5202010_0
- google-api-core=1.25.1=pyhd3eb1b0_0
- google-auth=1.33.0=pyhd3eb1b0_0
- google-auth-oauthlib=0.4.4=pyhd3eb1b0_0
- google-pasta=0.2.0=py_0
- googleapis-common-protos=1.53.0=py39h06a4308_0
- gpustat=0.6.0=pyhd3eb1b0_1
- greenlet=1.1.0=py39h2531618_0
- grpcio=1.36.1=py39h2157cd5_1
- h5py=2.10.0=py39hec9cf62_0
- hdf5=1.10.6=hb1b8bf9_0
- heapdict=1.0.1=py_0
- hiredis=1.1.0=py39h27cfd23_1
- icu=68.1=h2531618_0
- idna=2.10=pyhd3eb1b0_0
- importlib-metadata=3.10.0=py39h06a4308_0
- importlib_metadata=3.10.0=hd3eb1b0_0
- intel-openmp=2021.3.0=h06a4308_3350
- ipdb=0.13.7=pyhd8ed1ab_0
- ipykernel=5.3.4=py39hb070fc8_0
- ipython=7.26.0=py39hb070fc8_0
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- ipywidgets=7.6.3=pyhd3eb1b0_1
- jedi=0.18.0=py39h06a4308_1
- jinja2=3.0.1=pyhd3eb1b0_0
- jpeg=9b=h024ee3a_2
- json5=0.9.6=pyhd3eb1b0_0
- jsonschema=3.2.0=py_2
- jupyter_client=6.1.12=pyhd3eb1b0_0
- jupyter_core=4.7.1=py39h06a4308_0
- jupyter_server=1.4.1=py39h06a4308_0
- jupyterlab=3.1.4=pyhd3eb1b0_0
- jupyterlab_pygments=0.1.2=py_0
- jupyterlab_server=2.6.2=pyhd3eb1b0_0
- jupyterlab_widgets=1.0.0=pyhd3eb1b0_1
- keras=2.4.3=0
- keras-base=2.4.3=py_0
- keras-preprocessing=1.1.2=pyhd3eb1b0_0
- kiwisolver=1.3.1=py39h2531618_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.35.1=h7274673_9
- libblas=3.9.0=9_mkl
- libffi=3.3=he6710b0_2
- libgcc-ng=9.3.0=h5101ec6_17
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libgomp=9.3.0=h5101ec6_17
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=9_mkl
- libpng=1.6.37=hbc83047_0
- libprotobuf=3.17.2=h4ff587b_1
- libsodium=1.0.18=h7b6447c_0
- libstdcxx-ng=9.3.0=hd4cf53a_17
- libtiff=4.2.0=h85742a9_0
- libuuid=1.0.3=h1bed415_2
- libwebp-base=1.2.0=h27cfd23_0
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=h72842e0_4
- locket=0.2.1=py39h06a4308_1
- lz4-c=1.9.3=h295c915_1
- markdown=3.3.4=py39h06a4308_0
- matplotlib-base=3.4.2=py39hab158f2_0
- matplotlib-inline=0.1.2=pyhd3eb1b0_2
- mistune=0.8.4=py39h27cfd23_1000
- mkl=2021.3.0=h06a4308_520
- mkl-service=2.4.0=py39h7f8727e_0
- mkl_fft=1.3.0=py39h42c9631_2
- mkl_random=1.2.2=py39h51133e4_0
- modin=0.10.0=py39h06a4308_0
- more-itertools=8.12.0=pyhd8ed1ab_0
- msgpack-python=1.0.2=py39hff7bd54_1
- multidict=5.1.0=py39h27cfd23_2
- munkres=1.1.4=py_0
- nbclassic=0.2.6=pyhd3eb1b0_0
- nbclient=0.5.3=pyhd3eb1b0_0
- nbconvert=6.1.0=py39h06a4308_0
- nbformat=5.1.3=pyhd3eb1b0_0
- ncurses=6.2=he6710b0_1
- nest-asyncio=1.5.1=pyhd3eb1b0_0
- networkx=2.6.2=pyhd3eb1b0_0
- notebook=6.4.2=py39h06a4308_0
- numpy=1.20.3=py39hf144106_0
- numpy-base=1.20.3=py39h74d4b33_0
- nvidia-ml=7.352.0=pyhd3eb1b0_0
- oauthlib=3.1.1=pyhd3eb1b0_0
- ocl-icd=2.3.0=h7f98852_0
- ocl-icd-system=1.0.0=1
- olefile=0.46=py_0
- opencensus=0.7.13=pyhd3eb1b0_0
- opencensus-context=0.1.2=py39h06a4308_4
- openjpeg=2.3.0=h05c96fa_1
- openssl=1.1.1m=h7f8727e_0
- opt_einsum=3.3.0=pyhd3eb1b0_1
- packaging=21.0=pyhd3eb1b0_0
- pandas=1.2.4=py39h2531618_0
- pandocfilters=1.4.3=py39h06a4308_1
- parso=0.8.2=pyhd3eb1b0_0
- partd=1.2.0=pyhd3eb1b0_0
- pcre=8.45=h295c915_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.3.1=py39h2c7a002_0
- pip=21.2.2=py39h06a4308_0
- pixman=0.40.0=h7b6447c_0
- prometheus_client=0.11.0=pyhd3eb1b0_0
- prompt-toolkit=3.0.17=pyh06a4308_0
- psutil=5.8.0=py39h27cfd23_1
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.8=py_0
- pycairo=1.19.1=py39h708ec4a_0
- pycparser=2.20=py_2
- pydantic=1.8.2=py39h27cfd23_0
- pygments=2.9.0=pyhd3eb1b0_0
- pyjwt=2.1.0=py39h06a4308_0
- pyopenssl=20.0.1=pyhd3eb1b0_1
- pyparsing=2.4.7=pyhd3eb1b0_0
- pyrsistent=0.18.0=py39h7f8727e_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.6=h12debd9_0
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-flatbuffers=1.12=pyhd3eb1b0_0
- python_abi=3.9=1_cp39
- pytz=2021.1=pyhd3eb1b0_0
- pyyaml=5.4.1=py39h27cfd23_1
- pyzmq=22.2.1=py39h295c915_1
- ray-core=1.6.0=py39h295c915_0
- rdkit=2021.03.2=py39hccf6a74_0
- readline=8.1=h27cfd23_0
- redis-py=3.5.3=py_0
- reportlab=3.5.67=py39hfdd840d_1
- requests=2.25.1=pyhd3eb1b0_0
- requests-oauthlib=1.3.0=py_0
- rsa=4.7.2=pyhd3eb1b0_1
- ruffus=2.8.4=pyh864c0ab_1
- send2trash=1.5.0=pyhd3eb1b0_1
- setproctitle=1.1.10=py39h7f8727e_1001
- six=1.16.0=pyhd3eb1b0_0
- sniffio=1.2.0=py39h06a4308_1
- sortedcontainers=2.4.0=pyhd3eb1b0_0
- sqlalchemy=1.4.22=py39h7f8727e_0
- sqlite=3.36.0=hc218d9a_0
- swifter=1.0.9=py39hf3d152e_0
- tblib=1.7.0=py_0
- tensorboard=2.4.0=pyhc547734_0
- tensorboard-plugin-wit=1.6.0=py_0
- tensorflow=2.4.1=mkl_py39h4683426_0
- tensorflow-base=2.4.1=mkl_py39h43e0292_0
- tensorflow-estimator=2.5.0=pyh7b7c402_0
- termcolor=1.1.0=py39h06a4308_1
- terminado=0.9.4=py39h06a4308_0
- testpath=0.5.0=pyhd3eb1b0_0
- tk=8.6.10=hbc83047_0
- toolz=0.11.1=pyhd3eb1b0_0
- tornado=6.1=py39h27cfd23_0
- traitlets=5.0.5=pyhd3eb1b0_0
- typing-extensions=3.10.0.0=hd3eb1b0_0
- typing_extensions=3.10.0.0=pyh06a4308_0
- tzdata=2021a=h5d7bf9c_0
- urllib3=1.26.6=pyhd3eb1b0_1
- wcwidth=0.2.5=py_0
- webencodings=0.5.1=py39h06a4308_1
- wheel=0.36.2=pyhd3eb1b0_0
- widgetsnbextension=3.5.1=py39h06a4308_0
- wrapt=1.12.1=py39he8ac12f_1
- xtb=6.3.3=h323e27b_1
- xz=5.2.5=h7b6447c_0
- yaml=0.2.5=h7b6447c_0
- yarl=1.6.3=py39h27cfd23_0
- zeromq=4.3.4=h2531618_0
- zict=2.0.0=pyhd3eb1b0_0
- zipp=3.5.0=pyhd3eb1b0_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.9=haebb681_0
- pip:
- aiohttp==3.7.4.post0
- alabaster==0.7.12
- anyio==3.1.0
- appdirs==1.4.4
- ase==3.22.0
- beautifulsoup4==4.10.0
- black==21.6b0
- certifi==2021.5.30
- cfgv==3.3.0
- chardet==4.0.0
- chemprop==1.3.0
- configparser==5.0.2
- distlib==0.3.2
- docker-pycreds==0.4.0
- docutils
- flask==2.0.1
- future==0.18.2
- gdown==4.2.0
- gitdb==4.0.7
- gitpython==3.1.17
- hyperopt==0.2.5
- identify==2.2.10
- ignite==1.1.0
- imagesize==1.2.0
- iniconfig==1.1.1
- itsdangerous==2.0.0
- joblib==1.0.1
- llvmlite==0.37.0
- markupsafe==2.0.0
- mock==4.0.3
- mypy-extensions==0.4.3
- nodeenv==1.6.0
- numba==0.54.1
- openmm==0.2
- pandas-flavor==0.2.0
- pathspec==0.8.1
- pathtools==0.1.2
- pip-review==1.1.0
- pipupgrade==1.9.0
- pluggy==0.13.1
- pre-commit==2.13.0
- promise==2.3
- protobuf==3.17.0
- py==1.10.0
- pytest==6.2.4
- pytest-console-scripts==1.2.0
- pytest-datadir==1.3.1
- pytorch-ignite==0.4.4
- ray
- regex==2021.7.6
- reindent==3.5.1
- schnetpack
- scikit-learn==0.24.2
- scipy==1.6.3
- seaborn==0.11.1
- sentry-sdk==1.1.0
- setuptools==56.2.0
- shortuuid==1.0.1
- smmap==4.0.0
- snowballstemmer==2.1.0
- soupsieve==2.3.1
- sphinx==3.5.4
- sphinxcontrib-applehelp==1.0.2
- sphinxcontrib-devhelp==1.0.2
- sphinxcontrib-htmlhelp==1.0.3
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.3
- sphinxcontrib-serializinghtml==1.1.4
- subprocess32==3.5.4
- tensorboardx==2.2
- threadpoolctl==2.1.0
- toml==0.10.2
- torch==1.8.1
- tqdm==4.60.0
- typed-argument-parser==1.6.2
- typing-inspect==0.6.0
- virtualenv==20.4.7
- wandb==0.10.32
- werkzeug==2.0.0
- xarray==0.18.0