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environment.yaml
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environment.yaml
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name: HamGNN
channels:
- pytorch
- pyg
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- abseil-cpp=20211102.0=h27087fc_1
- absl-py=1.1.0=pyhd8ed1ab_0
- aiohttp=3.8.1=py38h0a891b7_1
- aiosignal=1.2.0=pyhd8ed1ab_0
- alabaster=0.7.12=py_0
- alsa-lib=1.2.6.1=h7f98852_0
- aom=3.4.0=h27087fc_1
- apscheduler=3.6.3=py38h578d9bd_3
- ase=3.21.1=pyhd8ed1ab_0
- async-timeout=4.0.2=pyhd8ed1ab_0
- attr=2.5.1=h166bdaf_0
- attrs=21.4.0=pyhd8ed1ab_0
- babel=2.10.3=pyhd8ed1ab_0
- backports=1.0=py_2
- backports.zoneinfo=0.2.1=py38h0a891b7_5
- beautifulsoup4=4.11.1=pyha770c72_0
- black=22.6.0=pyhd8ed1ab_0
- blas=2.115=mkl
- blas-devel=3.9.0=15_linux64_mkl
- bleach=5.0.1=pyhd8ed1ab_0
- blinker=1.4=py_1
- brotlipy=0.7.0=py38h0a891b7_1004
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.6.15=ha878542_0
- cachetools=4.2.4=pyhd8ed1ab_0
- certifi=2022.6.15=py38h578d9bd_0
- cffi=1.15.1=py38h4a40e3a_0
- cfgv=3.3.1=pyhd8ed1ab_0
- cftime=1.6.1=py38h71d37f0_0
- charset-normalizer=2.1.0=pyhd8ed1ab_0
- click=8.1.3=py38h578d9bd_0
- colorama=0.4.5=pyhd8ed1ab_0
- cryptography=37.0.4=py38h2b5fc30_0
- cuda=11.6.1=0
- cuda-cccl=11.6.55=hf6102b2_0
- cuda-command-line-tools=11.6.2=0
- cuda-compiler=11.6.2=0
- cuda-cudart=11.6.55=he381448_0
- cuda-cudart-dev=11.6.55=h42ad0f4_0
- cuda-cuobjdump=11.6.124=h2eeebcb_0
- cuda-cupti=11.6.124=h86345e5_0
- cuda-cuxxfilt=11.6.124=hecbf4f6_0
- cuda-driver-dev=11.6.55=0
- cuda-gdb=12.1.55=0
- cuda-libraries=11.6.1=0
- cuda-libraries-dev=11.6.1=0
- cuda-memcheck=11.8.86=0
- cuda-nsight=12.1.55=0
- cuda-nsight-compute=12.1.0=0
- cuda-nvcc=11.6.124=hbba6d2d_0
- cuda-nvdisasm=12.1.55=0
- cuda-nvml-dev=11.6.55=haa9ef22_0
- cuda-nvprof=12.1.55=0
- cuda-nvprune=11.6.124=he22ec0a_0
- cuda-nvrtc=11.6.124=h020bade_0
- cuda-nvrtc-dev=11.6.124=h249d397_0
- cuda-nvtx=11.6.124=h0630a44_0
- cuda-nvvp=12.1.55=0
- cuda-runtime=11.6.1=0
- cuda-samples=11.6.101=h8efea70_0
- cuda-sanitizer-api=12.1.55=0
- cuda-toolkit=11.6.1=0
- cuda-tools=11.6.1=0
- cuda-visual-tools=11.6.1=0
- cudatoolkit=11.3.1=h9edb442_10
- curl=7.83.1=h7bff187_0
- cycler=0.11.0=pyhd8ed1ab_0
- dataclasses=0.8=pyhc8e2a94_3
- dbus=1.13.6=h5008d03_3
- defusedxml=0.7.1=pyhd8ed1ab_0
- distlib=0.3.5=pyhd8ed1ab_0
- double-conversion=3.2.0=h9c3ff4c_0
- eigen=3.4.0=h4bd325d_0
- entrypoints=0.4=pyhd8ed1ab_0
- expat=2.4.8=h27087fc_0
- ffmpeg=4.4.2=gpl_h512afef_105
- fftw=3.3.10=nompi_h77c792f_102
- filelock=3.7.1=pyhd8ed1ab_0
- flake8=4.0.1=pyhd8ed1ab_2
- flask=2.1.3=pyhd8ed1ab_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=hab24e00_0
- fontconfig=2.14.0=h8e229c2_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- freetype=2.10.4=h0708190_1
- frozenlist=1.3.0=py38h0a891b7_1
- fsspec=2022.5.0=pyhd8ed1ab_0
- future=0.18.2=py38h578d9bd_5
- gds-tools=1.6.0.25=0
- gettext=0.19.8.1=h73d1719_1008
- giflib=5.2.1=h36c2ea0_2
- gl2ps=1.4.2=h0708190_0
- glew=2.1.0=h9c3ff4c_2
- glib=2.72.1=h6239696_0
- glib-tools=2.72.1=h6239696_0
- gmp=6.2.1=h58526e2_0
- gmpy2=2.1.2=py38h8384b0a_0
- gnutls=3.7.6=hf3e180e_5
- google-auth=1.35.0=pyh6c4a22f_0
- google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
- googledrivedownloader=0.4=pyhd3deb0d_1
- grpc-cpp=1.48.0=hbd84cd8_0
- grpcio=1.48.0=py38h5436ba1_0
- gst-plugins-base=1.20.3=hf6a322e_0
- gstreamer=1.20.3=hd4edc92_0
- hdf4=4.2.15=h10796ff_3
- hdf5=1.12.1=nompi_h2386368_104
- icu=70.1=h27087fc_0
- identify=2.5.2=pyhd8ed1ab_0
- idna=3.3=pyhd8ed1ab_0
- imagesize=1.4.1=pyhd8ed1ab_0
- importlib-metadata=4.11.4=py38h578d9bd_0
- importlib_resources=5.8.0=pyhd8ed1ab_0
- iniconfig=1.1.1=pyh9f0ad1d_0
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jack=1.9.18=h8c3723f_1002
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.1.0=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- jsoncpp=1.9.5=h4bd325d_1
- jsonschema=4.7.2=pyhd8ed1ab_0
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_core=4.11.1=py38h578d9bd_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py38h43d8883_0
- krb5=1.19.3=h3790be6_0
- lame=3.100=h7f98852_1001
- latexcodec=2.0.1=pyh9f0ad1d_0
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=3.0=h9c3ff4c_0
- libblas=3.9.0=15_linux64_mkl
- libcap=2.64=ha37c62d_0
- libcblas=3.9.0=15_linux64_mkl
- libclang=14.0.6=default_h2e3cab8_0
- libclang13=14.0.6=default_h3a83d3e_0
- libcublas=11.9.2.110=h5e84587_0
- libcublas-dev=11.9.2.110=h5c901ab_0
- libcufft=10.7.1.112=hf425ae0_0
- libcufft-dev=10.7.1.112=ha5ce4c0_0
- libcufile=1.6.0.25=0
- libcufile-dev=1.6.0.25=0
- libcups=2.3.3=hf5a7f15_1
- libcurand=10.3.2.56=0
- libcurand-dev=10.3.2.56=0
- libcurl=7.83.1=h7bff187_0
- libcusolver=11.3.4.124=h33c3c4e_0
- libcusparse=11.7.2.124=h7538f96_0
- libcusparse-dev=11.7.2.124=hbbe9722_0
- libdb=6.2.32=h9c3ff4c_0
- libdeflate=1.12=h166bdaf_0
- libdrm=2.4.112=h166bdaf_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libffi=3.4.2=h7f98852_5
- libflac=1.3.4=h27087fc_0
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libglib=2.72.1=h2d90d5f_0
- libglu=9.0.0=he1b5a44_1001
- libiconv=1.16=h516909a_0
- libidn2=2.3.3=h166bdaf_0
- liblapack=3.9.0=15_linux64_mkl
- liblapacke=3.9.0=15_linux64_mkl
- libllvm11=11.1.0=hf817b99_3
- libllvm14=14.0.6=he0ac6c6_0
- libnetcdf=4.8.1=nompi_h329d8a1_102
- libnghttp2=1.47.0=h727a467_0
- libnpp=11.6.3.124=hd2722f0_0
- libnpp-dev=11.6.3.124=h3c42840_0
- libnsl=2.0.0=h7f98852_0
- libnvjpeg=11.6.2.124=hd473ad6_0
- libnvjpeg-dev=11.6.2.124=hb5906b9_0
- libogg=1.3.4=h7f98852_1
- libopus=1.3.1=h7f98852_1
- libpciaccess=0.16=h516909a_0
- libpng=1.6.37=h753d276_3
- libpq=14.4=hd77ab85_0
- libprotobuf=3.20.1=h6239696_0
- libsndfile=1.0.31=h9c3ff4c_1
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.10.0=ha56f1ee_2
- libstdcxx-ng=12.1.0=ha89aaad_16
- libtasn1=4.18.0=h166bdaf_1
- libtheora=1.1.1=h7f98852_1005
- libtiff=4.4.0=hc85c160_1
- libtool=2.4.6=h9c3ff4c_1008
- libudev1=249=h166bdaf_4
- libunistring=0.9.10=h7f98852_0
- libuuid=2.32.1=h7f98852_1000
- libuv=1.44.2=h166bdaf_0
- libva=2.15.0=h166bdaf_0
- libvorbis=1.3.7=h9c3ff4c_0
- libvpx=1.11.0=h9c3ff4c_3
- libwebp=1.2.3=h522a892_1
- libwebp-base=1.2.3=h166bdaf_2
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.14=h22db469_3
- libzip=1.9.2=hc869a4a_0
- libzlib=1.2.12=h166bdaf_2
- llvm-openmp=14.0.4=he0ac6c6_0
- llvmlite=0.38.1=py38h38d86a4_0
- loguru=0.6.0=py38h578d9bd_1
- lz4-c=1.9.3=h9c3ff4c_1
- markdown=3.4.1=pyhd8ed1ab_0
- markupsafe=2.1.1=py38h0a891b7_1
- matplotlib=3.3.4=py38h578d9bd_0
- matplotlib-base=3.3.4=py38h0efea84_0
- mccabe=0.6.1=py_1
- mistune=0.8.4=py38h497a2fe_1005
- mkl=2022.1.0=h84fe81f_915
- mkl-devel=2022.1.0=ha770c72_916
- mkl-include=2022.1.0=h84fe81f_915
- monty=2022.4.26=pyhd8ed1ab_0
- mpc=1.2.1=h9f54685_0
- mpfr=4.1.0=h9202a9a_1
- mpmath=1.2.1=pyhd8ed1ab_0
- multidict=6.0.2=py38h0a891b7_1
- mypy_extensions=0.4.3=py38h578d9bd_5
- mysql-common=8.0.29=haf5c9bc_1
- mysql-libs=8.0.29=h28c427c_1
- nbclient=0.6.6=pyhd8ed1ab_0
- nbconvert=6.5.0=pyhd8ed1ab_0
- nbconvert-core=6.5.0=pyhd8ed1ab_0
- nbconvert-pandoc=6.5.0=pyhd8ed1ab_0
- nbformat=5.4.0=pyhd8ed1ab_0
- nbsphinx=0.8.9=pyhd8ed1ab_0
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.5=pyhd8ed1ab_0
- netcdf4=1.6.0=nompi_py38he1ab104_100
- nettle=3.8=hc379101_0
- networkx=2.8.5=pyhd8ed1ab_0
- nodeenv=1.7.0=pyhd8ed1ab_0
- nsight-compute=2023.1.0.15=0
- nspr=4.32=h9c3ff4c_1
- nss=3.78=h2350873_0
- numba=0.55.2=py38hdc3674a_0
- numpy=1.21.0=py38h9894fe3_0
- oauthlib=3.2.0=pyhd8ed1ab_0
- openh264=2.2.0=h6239696_1
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1q=h166bdaf_0
- p11-kit=0.24.1=hc5aa10d_0
- packaging=21.3=pyhd8ed1ab_0
- palettable=3.3.0=py_0
- pandas=1.4.3=py38h47df419_0
- pandoc=2.18=ha770c72_0
- pandocfilters=1.5.0=pyhd8ed1ab_0
- pathspec=0.9.0=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pillow=9.2.0=py38h0ee0e06_0
- pip=22.2=pyhd8ed1ab_0
- platformdirs=2.5.2=pyhd8ed1ab_1
- plotly=5.9.0=pyhd8ed1ab_0
- ply=3.11=py_1
- portaudio=19.6.0=h57a0ea0_5
- pre-commit=2.10.1=py38h578d9bd_0
- proj=9.0.1=h93bde94_1
- protobuf=3.20.1=py38hfa26641_0
- psutil=5.9.1=py38h0a891b7_0
- pthread-stubs=0.4=h36c2ea0_1001
- pugixml=1.11.4=h9c3ff4c_0
- pulseaudio=14.0=h7f54b18_8
- py=1.11.0=pyh6c4a22f_0
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pybtex=0.24.0=pyhd8ed1ab_2
- pycodestyle=2.8.0=pyhd8ed1ab_0
- pycparser=2.21=pyhd8ed1ab_0
- pydeprecate=0.3.2=pyhd8ed1ab_0
- pyflakes=2.4.0=pyhd8ed1ab_0
- pyg=2.2.0=py38_torch_1.13.0_cu116
- pygments=2.12.0=pyhd8ed1ab_0
- pyjwt=2.4.0=pyhd8ed1ab_0
- pymatgen=2020.12.31=py38h1fd1430_0
- pyopenssl=22.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.15.7=py38h7492b6b_0
- pyqt5-sip=12.11.0=py38hfa26641_0
- pyrsistent=0.18.1=py38h0a891b7_1
- pysocks=1.7.1=py38h578d9bd_5
- python=3.8.13=h582c2e5_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.1=pyhd8ed1ab_0
- python-louvain=0.15=pyhd8ed1ab_1
- python-tzdata=2022.1=pyhd8ed1ab_0
- python_abi=3.8=2_cp38
- pytorch=1.13.1=py3.8_cuda11.6_cudnn8.3.2_0
- pytorch-cluster=1.6.0=py38_torch_1.13.0_cu116
- pytorch-cuda=11.6=h867d48c_1
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.0=py38_torch_1.13.0_cu116
- pytorch-sparse=0.6.15=py38_torch_1.13.0_cu116
- pytz=2022.1=pyhd8ed1ab_0
- pytz-deprecation-shim=0.1.0.post0=py38h578d9bd_2
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyyaml=5.4.1=py38h0a891b7_2
- pyzmq=23.2.0=py38hfc09fa9_0
- qt-main=5.15.4=ha5833f6_2
- re2=2022.06.01=h27087fc_0
- readline=8.1.2=h0f457ee_0
- requests=2.28.1=pyhd8ed1ab_0
- requests-oauthlib=1.3.1=pyhd8ed1ab_0
- rsa=4.9=pyhd8ed1ab_0
- ruamel.yaml=0.17.21=py38h0a891b7_1
- ruamel.yaml.clib=0.2.6=py38h0a891b7_1
- scikit-learn=1.1.1=py38hf80bbf7_0
- scipy=1.8.1=py38h1ee437e_0
- setuptools=59.5.0=py38h578d9bd_0
- sip=6.6.2=py38hfa26641_0
- six=1.16.0=pyh6c4a22f_0
- snowballstemmer=2.2.0=pyhd8ed1ab_0
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- spglib=1.16.5=py38h71d37f0_0
- sphinx=5.0.2=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_2
- sqlite=3.39.2=h4ff8645_0
- svt-av1=1.1.0=h27087fc_1
- sympy=1.10.1=py38h578d9bd_0
- tabulate=0.8.10=pyhd8ed1ab_0
- tbb=2021.5.0=h924138e_1
- tbb-devel=2021.5.0=h924138e_1
- tenacity=8.0.1=pyhd8ed1ab_0
- tensorboard=2.5.0=pyhd8ed1ab_1
- tensorboard-data-server=0.6.0=py38h2b5fc30_2
- tensorboard-plugin-wit=1.8.1=pyhd8ed1ab_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tinycss2=1.1.1=pyhd8ed1ab_0
- tk=8.6.12=h27826a3_0
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- torchaudio=0.13.1=py38_cu116
- torchvision=0.14.1=py38_cu116
- tornado=6.2=py38h0a891b7_0
- tqdm=4.58.0=pyhd8ed1ab_0
- traitlets=5.3.0=pyhd8ed1ab_0
- typed-ast=1.5.4=py38h0a891b7_0
- typing-extensions=4.3.0=hd8ed1ab_0
- typing_extensions=4.3.0=pyha770c72_0
- tzdata=2022a=h191b570_0
- tzlocal=4.2=py38h578d9bd_1
- ukkonen=1.0.1=py38h43d8883_2
- uncertainties=3.1.7=pyhd8ed1ab_0
- urllib3=1.26.10=pyhd8ed1ab_0
- utfcpp=3.2.1=ha770c72_0
- virtualenv=20.15.1=py38h578d9bd_0
- vtk=9.1.0=qt_py38h3d30439_211
- webencodings=0.5.1=py_1
- werkzeug=2.1.2=pyhd8ed1ab_1
- wheel=0.37.1=pyhd8ed1ab_0
- x264=1!161.3030=h7f98852_1
- x265=3.5=h924138e_3
- xcb-util=0.4.0=h166bdaf_0
- xcb-util-image=0.4.0=h166bdaf_0
- xcb-util-keysyms=0.4.0=h166bdaf_0
- xcb-util-renderutil=0.3.9=h166bdaf_0
- xcb-util-wm=0.4.1=h166bdaf_0
- xorg-fixesproto=5.0=h7f98852_1002
- 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-libxfixes=5.0.3=h7f98852_1004
- xorg-libxt=1.2.1=h7f98852_2
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.5=h516909a_1
- yacs=0.1.8=pyhd8ed1ab_0
- yaml=0.2.5=h7f98852_2
- yarl=1.7.2=py38h0a891b7_2
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.8.0=pyhd8ed1ab_0
- zlib=1.2.12=h166bdaf_2
- zstd=1.5.2=h8a70e8d_2
- pip:
- cloudpickle==2.1.0
- docker-pycreds==0.4.0
- docutils==0.17.1
- e3nn==0.4.4
- gitdb==4.0.9
- gitpython==3.1.27
- h5py==3.7.0
- lmdb==1.1.1
- opt-einsum==3.3.0
- opt-einsum-fx==0.1.4
- pathtools==0.1.2
- pluggy==0.13.1
- promise==2.3
- pytest==6.2.2
- rdkit-pypi==2021.9.2
- sentry-sdk==1.8.0
- setproctitle==1.2.3
- shortuuid==1.0.9
- smmap==5.0.0
- sphinx-rtd-theme==1.0.0
- submitit==1.4.5
- timm==0.4.12
- wandb==0.12.21
- pytorch-lightning==1.5.10
- easydict==1.9
- torch_ema
- torch_runstats