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environment.yml
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name: torch_pgn
channels:
- pytorch
- pyg
- oddt
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- absl-py=1.3.0=py37h06a4308_0
- aiohttp=3.8.3=py37h5eee18b_0
- aiosignal=1.2.0=pyhd3eb1b0_0
- alabaster=0.7.12=pyhd3eb1b0_0
- async-timeout=4.0.2=py37h06a4308_0
- asynctest=0.13.0=py_0
- babel=2.11.0=py37h06a4308_0
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- blinker=1.4=py37h06a4308_0
- boost=1.78.0=py37h48bf904_0
- boost-cpp=1.78.0=h2c5509c_4
- bottleneck=1.3.5=py37hda87dfa_0
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotlipy=0.7.0=py37h27cfd23_1003
- bzip2=1.0.8=hd590300_5
- c-ares=1.19.1=h5eee18b_0
- ca-certificates=2024.3.11=h06a4308_0
- cachetools=4.2.2=pyhd3eb1b0_0
- cairo=1.18.0=h3faef2a_0
- certifi=2024.2.2=pyhd8ed1ab_0
- cffi=1.15.1=py37h5eee18b_3
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.0.4=py37h06a4308_0
- cmake=3.26.4=h96355d8_0
- colorama=0.4.6=py37h06a4308_0
- cryptography=38.0.2=py37h5994e8b_1
- cuda-cudart=11.7.99=0
- cuda-cupti=11.7.101=0
- cuda-libraries=11.7.1=0
- cuda-nvrtc=11.7.99=0
- cuda-nvtx=11.7.91=0
- cuda-runtime=11.7.1=0
- cycler=0.11.0=pyhd8ed1ab_0
- decorator=5.1.1=pyhd3eb1b0_0
- docutils=0.18.1=py37h06a4308_3
- eigen=3.4.0=hdb19cb5_0
- expat=2.5.0=hcb278e6_1
- flit-core=3.6.0=pyhd3eb1b0_0
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=h77eed37_1
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.38.0=py37h540881e_0
- freetype=2.12.1=h267a509_2
- frozenlist=1.3.3=py37h5eee18b_0
- gettext=0.21.1=h27087fc_0
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py37heeb90bb_0
- google-auth=2.6.0=pyhd3eb1b0_0
- google-auth-oauthlib=0.4.4=pyhd3eb1b0_0
- greenlet=1.1.3=py37hd23a5d3_0
- grpc-cpp=1.48.1=hc2bec63_1
- grpcio=1.48.1=py37h42e856d_1
- icu=73.2=h59595ed_0
- idna=3.4=py37h06a4308_0
- imagesize=1.4.1=py37h06a4308_0
- importlib-metadata=4.11.4=py37h89c1867_0
- intel-openmp=2023.1.0=hdb19cb5_46306
- ipython=7.31.1=py37h06a4308_1
- jedi=0.18.1=py37h06a4308_1
- jinja2=3.1.2=py37h06a4308_0
- joblib=1.1.1=py37h06a4308_0
- jpeg=9e=h0b41bf4_3
- kiwisolver=1.4.4=py37h7cecad7_0
- krb5=1.20.1=h143b758_1
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h9c3ff4c_0
- libabseil=20220623.0=cxx17_h05df665_6
- libblas=3.9.0=1_h6e990d7_netlib
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=3_h893e4fe_netlib
- libcublas=11.10.3.66=0
- libcufft=10.7.2.124=h4fbf590_0
- libcufile=1.8.1.2=0
- libcurand=10.3.4.107=0
- libcurl=8.5.0=h251f7ec_0
- libcusolver=11.4.0.1=0
- libcusparse=11.7.4.91=0
- libdeflate=1.10=h7f98852_0
- libedit=3.1.20230828=h5eee18b_0
- libev=4.33=h7f8727e_1
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=13.2.0=h807b86a_5
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libglib=2.78.3=h783c2da_0
- libgomp=13.2.0=h807b86a_5
- libiconv=1.17=hd590300_2
- liblapack=3.9.0=3_h893e4fe_netlib
- libnghttp2=1.57.0=h2d74bed_0
- libnpp=11.7.4.75=0
- libnsl=2.0.1=hd590300_0
- libnvjpeg=11.8.0.2=0
- libpng=1.6.42=h2797004_0
- libprotobuf=3.20.3=he621ea3_0
- libssh2=1.10.0=hdbd6064_2
- libstdcxx-ng=13.2.0=h7e041cc_5
- libtiff=4.3.0=h0fcbabc_4
- libuuid=2.38.1=h0b41bf4_0
- libuv=1.44.2=h5eee18b_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxml2=2.12.7=hc051c1a_0
- libzlib=1.2.13=hd590300_5
- markdown=3.4.1=py37h06a4308_0
- markupsafe=2.1.1=py37h7f8727e_0
- matplotlib-base=3.5.3=py37hf395dca_2
- matplotlib-inline=0.1.6=py37h06a4308_0
- 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
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.2.1=py37h06a4308_0
- multidict=6.0.2=py37h5eee18b_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.4=h6a678d5_0
- networkx=2.6.3=pyhd3eb1b0_0
- numexpr=2.7.3=py37he8f5f7f_1
- numpy-base=1.18.5=py37hde5b4d6_0
- numpydoc=1.5.0=py37h06a4308_0
- oauthlib=3.2.1=py37h06a4308_0
- oddt=0.7=py_0
- olefile=0.47=pyhd8ed1ab_0
- openbabel=3.1.1=py37ha011765_4
- openjpeg=2.5.0=h7d73246_0
- openssl=3.3.0=h4ab18f5_1
- packaging=23.2=pyhd8ed1ab_0
- parso=0.8.3=pyhd3eb1b0_0
- pcre2=10.42=hcad00b1_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.4.0=py37h0f21c89_0
- pip=22.3.1=py37h06a4308_0
- pixman=0.43.2=h59595ed_0
- prompt-toolkit=3.0.36=py37h06a4308_0
- protobuf=3.20.3=py37h6a678d5_0
- psutil=5.9.0=py37h5eee18b_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pyasn1=0.4.8=pyhd3eb1b0_0
- pyasn1-modules=0.2.8=py_0
- pycairo=1.21.0=py37h0afab05_1
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.3.1=py37_torch_1.13.0_cu117
- pygments=2.11.2=pyhd3eb1b0_0
- pyjwt=2.4.0=py37h06a4308_0
- pyopenssl=23.0.0=py37h06a4308_0
- pyparsing=3.0.9=py37h06a4308_0
- pysocks=1.7.1=py37_1
- python=3.7.12=hf930737_100_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.7=4_cp37m
- pytorch=1.13.1=py3.7_cuda11.7_cudnn8.5.0_0
- pytorch-cuda=11.7=h778d358_5
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.1=py37_torch_1.13.0_cu117
- pytorch-sparse=0.6.17=py37_torch_1.13.0_cu117
- pytz=2024.1=pyhd8ed1ab_0
- rdkit=2022.09.1=py37h97e29ec_1
- re2=2022.06.01=h27087fc_1
- readline=8.2=h5eee18b_0
- reportlab=3.5.68=py37h69800bb_1
- requests=2.28.1=py37h06a4308_0
- requests-oauthlib=1.3.0=py_0
- rhash=1.4.3=hdbd6064_0
- rsa=4.7.2=pyhd3eb1b0_1
- scikit-learn=1.0.2=py37h51133e4_1
- scipy=1.6.2=py37h91f5cce_0
- setuptools=65.6.3=py37h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- snowballstemmer=2.2.0=pyhd3eb1b0_0
- sphinx=5.0.2=py37h06a4308_0
- sphinxcontrib-applehelp=1.0.2=pyhd3eb1b0_0
- sphinxcontrib-devhelp=1.0.2=pyhd3eb1b0_0
- sphinxcontrib-htmlhelp=2.0.0=pyhd3eb1b0_0
- sphinxcontrib-jsmath=1.0.1=pyhd3eb1b0_0
- sphinxcontrib-qthelp=1.0.3=pyhd3eb1b0_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd3eb1b0_0
- sqlalchemy=1.4.42=py37h540881e_0
- sqlite=3.41.2=h5eee18b_0
- sympy=1.10.1=py37h06a4308_0
- tbb=2021.8.0=hdb19cb5_0
- tensorboard=2.10.0=py37h06a4308_0
- tensorboard-data-server=0.6.1=py37h52d8a92_0
- tensorboard-plugin-wit=1.8.1=py37h06a4308_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- tqdm=4.64.1=py37h06a4308_0
- traitlets=5.7.1=py37h06a4308_0
- typing-extensions=4.4.0=py37h06a4308_0
- typing_extensions=4.4.0=py37h06a4308_0
- unicodedata2=14.0.0=py37h540881e_1
- urllib3=1.26.14=py37h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- werkzeug=2.2.2=py37h06a4308_0
- wheel=0.38.4=py37h06a4308_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.1.1=hd590300_0
- xorg-libsm=1.2.4=h7391055_0
- xorg-libx11=1.8.7=h8ee46fc_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.11=hd590300_0
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.4.5=h5eee18b_0
- yarl=1.8.1=py37h5eee18b_0
- zipp=3.15.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hfc55251_0
- pip:
- alembic==1.12.1
- anyio==3.7.1
- argon2-cffi==23.1.0
- argon2-cffi-bindings==21.2.0
- attrs==23.2.0
- beautifulsoup4==4.12.3
- bleach==6.0.0
- cloudpickle==2.2.1
- colorlog==6.8.2
- comm==0.1.4
- debugpy==1.7.0
- defusedxml==0.7.1
- entrypoints==0.4
- exceptiongroup==1.2.0
- fastjsonschema==2.19.1
- future==1.0.0
- hyperopt==0.2.7
- importlib-resources==5.12.0
- ipykernel==6.16.2
- ipython-genutils==0.2.0
- ipywidgets==8.1.2
- jsonschema==4.17.3
- jupyter==1.0.0
- jupyter-client==7.4.9
- jupyter-console==6.6.3
- jupyter-core==4.12.0
- jupyter-server==1.24.0
- jupyterlab-pygments==0.2.2
- jupyterlab-widgets==3.0.10
- mako==1.2.4
- mistune==3.0.2
- mypy-extensions==1.0.0
- nbclassic==1.0.0
- nbclient==0.7.4
- nbconvert==7.6.0
- nbformat==5.8.0
- nest-asyncio==1.6.0
- notebook==6.5.6
- notebook-shim==0.2.4
- numpy==1.21.6
- optuna==3.6.1
- pandas==1.1.5
- pandocfilters==1.5.1
- pkgutil-resolve-name==1.3.10
- plotly==5.18.0
- prometheus-client==0.17.1
- py4j==0.10.9.7
- pyrsistent==0.19.3
- pyyaml==6.0.1
- pyzmq==24.0.1
- qtconsole==5.4.4
- qtpy==2.4.1
- seaborn==0.12.2
- send2trash==1.8.2
- sniffio==1.3.0
- soupsieve==2.4.1
- tenacity==8.2.3
- terminado==0.17.1
- tinycss2==1.2.1
- tornado==6.2
- typed-argument-parser==1.6.1
- typing-inspect==0.9.0
- webencodings==0.5.1
- websocket-client==1.6.1
- widgetsnbextension==4.0.10
prefix: /srv/home/zgaleday/miniconda3/envs/pgn_nt