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environment.yml
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name: egnn
channels:
- pytorch
- dglteam
- nvidia
- defaults
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- absl-py=1.3.0=pyhd8ed1ab_0
- aiofiles=22.1.0=pyhd8ed1ab_0
- aiohttp=3.8.3=py39hb9d737c_1
- aiosignal=1.3.1=pyhd8ed1ab_0
- aiosqlite=0.18.0=pyhd8ed1ab_0
- alsa-lib=1.2.6.1=h7f98852_0
- anyio=3.6.2=pyhd8ed1ab_0
- appdirs=1.4.4=pyh9f0ad1d_0
- argon2-cffi=21.3.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py39hb9d737c_3
- asttokens=2.2.1=pyhd8ed1ab_0
- async-timeout=4.0.2=pyhd8ed1ab_0
- attr=2.5.1=h166bdaf_1
- attrs=22.2.0=pyh71513ae_0
- babel=2.11.0=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=pyhd8ed1ab_3
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- beautifulsoup4=4.11.2=pyha770c72_0
- blas=1.0=mkl
- bleach=6.0.0=pyhd8ed1ab_0
- blinker=1.5=pyhd8ed1ab_0
- boost=1.78.0=py39h7c9e3ff_4
- boost-cpp=1.78.0=h75c5d50_1
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py39hb9d737c_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2023.7.22=hbcca054_0
- cachetools=5.2.0=pyhd8ed1ab_0
- cairo=1.16.0=ha61ee94_1014
- certifi=2023.7.22=pyhd8ed1ab_0
- cffi=1.15.1=py39he91dace_3
- charset-normalizer=2.0.4=pyhd8ed1ab_0
- click=8.1.3=unix_pyhd8ed1ab_2
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.1.2=pyhd8ed1ab_0
- contourpy=1.0.6=py39hf939315_0
- cryptography=38.0.1=py39h9ce1e76_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=12.0.90=0
- cuda-libraries=11.6.1=0
- cuda-libraries-dev=11.6.1=0
- cuda-memcheck=11.8.86=0
- cuda-nsight=12.0.78=0
- cuda-nsight-compute=12.0.0=0
- cuda-nvcc=11.6.124=hbba6d2d_0
- cuda-nvdisasm=12.0.76=0
- cuda-nvml-dev=11.6.55=haa9ef22_0
- cuda-nvprof=12.0.90=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=12.0.90=0
- cuda-runtime=11.6.1=0
- cuda-samples=11.6.101=h8efea70_0
- cuda-sanitizer-api=12.0.90=0
- cuda-toolkit=11.6.1=0
- cuda-tools=11.6.1=0
- cuda-visual-tools=11.6.1=0
- cycler=0.11.0=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.6.6=py39h227be39_0
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- dgl-cuda11.6=0.9.1post1=py39_0
- docker-pycreds=0.4.0=py_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- expat=2.5.0=h27087fc_0
- fftw=3.3.8=nompi_hfc0cae8_1114
- flit-core=3.6.0=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=2.14.1=hc2a2eb6_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.38.0=py39hb9d737c_1
- freetype=2.12.1=hca18f0e_1
- frozenlist=1.3.3=py39hb9d737c_0
- fsspec=2022.11.0=pyhd8ed1ab_0
- gds-tools=1.5.0.59=0
- gettext=0.21.1=h27087fc_0
- gitdb=4.0.10=pyhd8ed1ab_0
- gitpython=3.1.30=pyhd8ed1ab_0
- glib=2.74.1=h6239696_1
- glib-tools=2.74.1=h6239696_1
- google-auth=2.15.0=pyh1a96a4e_0
- google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
- greenlet=2.0.1=py39h5a03fae_0
- grpcio=1.51.1=py39h712372c_0
- gst-plugins-base=1.20.3=hf6a322e_0
- gstreamer=1.20.3=hd4edc92_2
- icu=70.1=h27087fc_0
- idna=3.4=pyhd8ed1ab_0
- importlib-metadata=6.0.0=pyha770c72_0
- importlib_metadata=6.0.0=hd8ed1ab_0
- importlib_resources=5.10.2=pyhd8ed1ab_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.21.2=pyh210e3f2_0
- ipython=8.10.0=pyh41d4057_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=8.0.4=pyhd8ed1ab_0
- jack=1.9.18=h8c3723f_1002
- jedi=0.18.2=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- json-c=0.16=hc379101_0
- json5=0.9.5=pyh9f0ad1d_0
- jsonschema=4.17.3=pyhd8ed1ab_0
- jupyter=1.0.0=py39hf3d152e_8
- jupyter_client=8.0.2=pyhd8ed1ab_0
- jupyter_console=6.5.1=pyhd8ed1ab_0
- jupyter_core=5.2.0=py39hf3d152e_0
- jupyter_events=0.5.0=pyhd8ed1ab_1
- jupyter_server=2.2.1=pyhd8ed1ab_0
- jupyter_server_fileid=0.6.0=pyhd8ed1ab_0
- jupyter_server_terminals=0.4.4=pyhd8ed1ab_1
- jupyter_server_ydoc=0.6.1=pyhd8ed1ab_0
- jupyter_ydoc=0.2.2=pyhd8ed1ab_0
- jupyterlab=3.6.1=pyhd8ed1ab_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_server=2.19.0=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.5=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py39hf939315_1
- krb5=1.19.3=h3790be6_0
- lcms2=2.14=hfd0df8a_1
- ld_impl_linux-64=2.38=h1181459_1
- lerc=4.0.0=h27087fc_0
- libabseil=20220623.0=cxx17_h05df665_6
- libblas=3.9.0=12_linux64_mkl
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcap=2.64=ha37c62d_0
- libcblas=3.9.0=12_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=1.5.0.59=0
- libcufile-dev=1.5.0.59=0
- libcups=2.3.3=h3e49a29_2
- libcurand=10.3.1.50=0
- libcurand-dev=10.3.1.50=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=1.14=h166bdaf_0
- libedit=3.1.20191231=he28a2e2_2
- libevent=2.1.10=h9b69904_4
- libffi=3.4.2=h7f98852_5
- libflac=1.3.4=h27087fc_0
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=7.5.0=h14aa051_20
- libgfortran4=7.5.0=h14aa051_20
- libglib=2.74.1=h606061b_1
- libgomp=12.2.0=h65d4601_19
- libgrpc=1.51.1=h05bd8bd_0
- libiconv=1.17=h166bdaf_0
- libjpeg-turbo=2.1.4=h166bdaf_0
- liblapack=3.9.0=12_linux64_mkl
- libllvm14=14.0.6=he0ac6c6_1
- 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
- libpng=1.6.39=h753d276_0
- libpq=14.5=h72a31a5_3
- libprotobuf=3.21.12=h3eb15da_0
- libsndfile=1.0.31=h9c3ff4c_1
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.40.0=h753d276_0
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.5.0=h82bc61c_0
- libtool=2.4.7=h27087fc_0
- libuuid=2.32.1=h7f98852_1000
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.10.3=h7463322_0
- libzlib=1.2.13=h166bdaf_4
- lightning-utilities=0.8.0=pyhd8ed1ab_0
- markdown=3.4.1=pyhd8ed1ab_0
- markupsafe=2.1.1=py39hb9d737c_2
- matplotlib-base=3.6.2=py39hf9fd14e_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mistune=2.0.5=pyhd8ed1ab_0
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py39h7e14d7c_0
- mkl_fft=1.3.1=py39h0c7bc48_1
- mkl_random=1.2.2=py39hde0f152_0
- multidict=6.0.4=py39h72bdee0_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.32=h14678bc_0
- mysql-libs=8.0.32=h54cf53e_0
- nbclassic=0.5.1=pyhd8ed1ab_0
- nbclient=0.7.2=pyhd8ed1ab_0
- nbconvert=7.2.9=pyhd8ed1ab_0
- nbconvert-core=7.2.9=pyhd8ed1ab_0
- nbconvert-pandoc=7.2.9=pyhd8ed1ab_0
- nbformat=5.7.3=pyhd8ed1ab_0
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.6=pyhd8ed1ab_0
- networkx=2.8.4=pyhd8ed1ab_0
- notebook=6.5.2=pyha770c72_1
- notebook-shim=0.2.2=pyhd8ed1ab_0
- nsight-compute=2022.4.0.15=0
- nspr=4.35=h27087fc_0
- nss=3.88=he45b914_0
- numpy=1.23.5=py39h14f4228_0
- numpy-base=1.23.5=py39h31eccc5_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- openjpeg=2.5.0=hfec8fc6_2
- openssl=1.1.1w=hd590300_0
- packaging=22.0=pyhd8ed1ab_0
- pandas=1.5.2=py39h2ad29b5_2
- pandoc=2.19.2=h32600fe_1
- pandocfilters=1.5.0=pyhd8ed1ab_0
- parallel=20230522=ha770c72_0
- parso=0.8.3=pyhd8ed1ab_0
- pathtools=0.1.2=py_1
- pcre2=10.40=hc3806b6_0
- perl=5.32.1=2_h7f98852_perl5
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py39h2320bf1_1
- pip=22.3.1=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0
- platformdirs=3.0.0=pyhd8ed1ab_0
- ply=3.11=py_1
- portaudio=19.6.0=h57a0ea0_5
- prometheus_client=0.16.0=pyhd8ed1ab_0
- promise=2.3=py39hf3d152e_7
- prompt-toolkit=3.0.36=pyha770c72_0
- prompt_toolkit=3.0.36=hd8ed1ab_0
- protobuf=4.21.12=py39h227be39_0
- psutil=5.9.0=py39hb9d737c_1
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pulseaudio=14.0=h583eb01_5
- pure_eval=0.2.2=pyhd8ed1ab_0
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycairo=1.23.0=py39h23c5bb2_0
- pycparser=2.21=pyhd8ed1ab_0
- pydantic=1.10.4=py39h72bdee0_1
- pydantic-cli=4.3.0=pyhd8ed1ab_0
- pygments=2.14.0=pyhd8ed1ab_0
- pyjwt=2.6.0=pyhd8ed1ab_0
- pyopenssl=22.0.0=pyhd8ed1ab_1
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.15.7=py39h18e9c17_0
- pyqt5-sip=12.11.0=py39h5a03fae_0
- pyrsistent=0.19.3=py39h72bdee0_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.9.15=h47a2c10_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.2=pyhd8ed1ab_0
- python-json-logger=2.0.4=pyhd8ed1ab_0
- python_abi=3.9=3_cp39
- pytorch=1.13.1=py3.9_cuda11.6_cudnn8.3.2_0
- pytorch-cuda=11.6=h867d48c_1
- pytorch-lightning=2.0.1.post0=pyhd8ed1ab_0
- pytorch-mutex=1.0=cuda
- pytz=2022.7.1=pyhd8ed1ab_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyyaml=6.0=py39hb9d737c_5
- pyzmq=25.0.0=py39h0be026e_0
- qt-main=5.15.4=ha5833f6_2
- qtconsole=5.4.0=pyhd8ed1ab_0
- qtconsole-base=5.4.0=pyha770c72_0
- qtpy=2.3.0=pyhd8ed1ab_0
- rdkit=2022.09.3=py39hb00a813_1
- re2=2022.06.01=h27087fc_1
- readline=8.2=h5eee18b_0
- reportlab=3.6.12=py39h8bbe095_2
- requests=2.28.1=pyhd8ed1ab_1
- requests-oauthlib=1.3.1=pyhd8ed1ab_0
- rsa=4.9=pyhd8ed1ab_0
- scikit-learn=1.2.0=py39h86b2a18_0
- scipy=1.5.3=py39hf3f25e7_0
- send2trash=1.8.0=pyhd8ed1ab_0
- sentry-sdk=1.12.1=pyhd8ed1ab_0
- setproctitle=1.3.2=py39hb9d737c_1
- setuptools=65.5.0=pyhd8ed1ab_0
- shortuuid=1.0.11=pyhd8ed1ab_0
- sip=6.6.2=py39h5a03fae_0
- six=1.16.0=pyh6c4a22f_0
- smmap=3.0.5=pyh44b312d_0
- sniffio=1.3.0=pyhd8ed1ab_0
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- spyrmsd=0.5.2=pyhd8ed1ab_0
- sqlalchemy=1.4.45=py39h72bdee0_0
- sqlite=3.40.0=h4ff8645_0
- stack_data=0.6.2=pyhd8ed1ab_0
- tensorboard=2.11.0=pyhd8ed1ab_0
- tensorboard-data-server=0.6.1=py39hd97740a_4
- tensorboard-plugin-wit=1.8.1=pyhd8ed1ab_0
- terminado=0.17.1=pyh41d4057_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tinycss2=1.2.1=pyhd8ed1ab_0
- tk=8.6.12=h27826a3_0
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- torch-ema=0.3=pyhd8ed1ab_0
- torchmetrics=0.11.0=pyhd8ed1ab_0
- tornado=6.2=py39hb9d737c_1
- tqdm=4.64.1=pyhd8ed1ab_0
- traitlets=5.9.0=pyhd8ed1ab_0
- typing-extensions=4.4.0=hd8ed1ab_0
- typing_extensions=4.4.0=pyha770c72_0
- tzdata=2022g=h191b570_0
- unicodedata2=15.0.0=py39hb9d737c_0
- urllib3=1.26.13=pyhd8ed1ab_0
- wandb=0.15.12=pyhd8ed1ab_0
- wcwidth=0.2.6=pyhd8ed1ab_0
- webencodings=0.5.1=py_1
- websocket-client=1.5.1=pyhd8ed1ab_0
- werkzeug=2.2.2=pyhd8ed1ab_0
- wheel=0.37.1=pyhd8ed1ab_0
- widgetsnbextension=4.0.5=pyhd8ed1ab_0
- 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-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=5.2.8=h5eee18b_0
- y-py=0.5.5=py39h50f1755_2
- yaml=0.2.5=h7f98852_2
- yarl=1.8.2=py39hb9d737c_0
- ypy-websocket=0.8.2=pyhd8ed1ab_0
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.11.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h3eb15da_6
- pip:
- biotite==0.37.0
- deap==1.3.3
- einops==0.6.1
- filelock==3.12.0
- gdown==4.7.1
- hydride==1.1.2
- lightning-lite==1.8.6
- msgpack==1.0.4
- py3dmol==2.0.1.post1