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environment.yml
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environment.yml
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name: jmp
channels:
- pyg
- pytorch
- nvidia
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- aiohttp=3.9.3=py311h459d7ec_1
- aiosignal=1.3.1=pyhd8ed1ab_0
- alsa-lib=1.2.8=h166bdaf_0
- annotated-types=0.6.0=pyhd8ed1ab_0
- appdirs=1.4.4=pyh9f0ad1d_0
- asttokens=2.4.1=pyhd8ed1ab_0
- attr=2.5.1=h166bdaf_1
- attrs=23.2.0=pyh71513ae_0
- blas=2.116=mkl
- blas-devel=3.9.0=16_linux64_mkl
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py311hb755f60_1
- bzip2=1.0.8=hd590300_5
- ca-certificates=2024.2.2=hbcca054_0
- cairo=1.16.0=ha61ee94_1014
- certifi=2024.2.2=pyhd8ed1ab_0
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- click=8.1.7=unix_pyh707e725_0
- cloudpickle=3.0.0=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.2=pyhd8ed1ab_0
- contourpy=1.2.0=py311h9547e67_0
- coverage=7.4.4=py311h459d7ec_0
- cuda-cudart=12.1.105=0
- cuda-cupti=12.1.105=0
- cuda-libraries=12.1.0=0
- cuda-nvrtc=12.1.105=0
- cuda-nvtx=12.1.105=0
- cuda-opencl=12.4.99=0
- cuda-runtime=12.1.0=0
- cycler=0.12.1=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.8.1=py311hb755f60_0
- decorator=5.1.1=pyhd8ed1ab_0
- docker-pycreds=0.4.0=py_0
- einops=0.7.0=pyhd8ed1ab_1
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.6.2=h59595ed_0
- fastcore=1.5.29=pyhd8ed1ab_0
- ffmpeg=4.3=hf484d3e_0
- fftw=3.3.10=nompi_hc118613_108
- filelock=3.13.3=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=h77eed37_1
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.50.0=py311h459d7ec_0
- freetype=2.12.1=h267a509_2
- frozendict=2.4.1=py311h459d7ec_0
- frozenlist=1.4.1=py311h459d7ec_0
- fsspec=2024.3.1=pyhca7485f_0
- gettext=0.21.1=h27087fc_0
- gitdb=4.0.11=pyhd8ed1ab_0
- gitpython=3.1.43=pyhd8ed1ab_0
- glib=2.80.0=hf2295e7_1
- glib-tools=2.80.0=hde27a5a_1
- gmp=6.3.0=h59595ed_1
- gmpy2=2.1.2=py311h6a5fa03_1
- gnutls=3.6.13=h85f3911_1
- graphite2=1.3.13=h59595ed_1003
- gst-plugins-base=1.22.0=h4243ec0_2
- gstreamer=1.22.0=h25f0c4b_2
- gstreamer-orc=0.4.38=hd590300_0
- harfbuzz=6.0.0=h8e241bc_0
- icu=70.1=h27087fc_0
- idna=3.6=pyhd8ed1ab_0
- importlib-metadata=7.1.0=pyha770c72_0
- importlib_metadata=7.1.0=hd8ed1ab_0
- importlib_resources=6.4.0=pyhd8ed1ab_0
- iniconfig=2.0.0=pyhd8ed1ab_0
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.22.2=pyh707e725_0
- ipywidgets=8.1.2=pyhd8ed1ab_0
- jack=1.9.22=h11f4161_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.3=pyhd8ed1ab_0
- joblib=1.3.2=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- jsonschema=4.21.1=pyhd8ed1ab_0
- jsonschema-specifications=2023.12.1=pyhd8ed1ab_0
- jupyter_client=8.6.1=pyhd8ed1ab_0
- jupyter_core=5.7.2=py311h38be061_0
- jupyterlab_widgets=3.0.10=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py311h9547e67_1
- krb5=1.20.1=h81ceb04_0
- lame=3.100=h166bdaf_1003
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libabseil=20240116.1=cxx17_h59595ed_2
- libblas=3.9.0=16_linux64_mkl
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcap=2.67=he9d0100_0
- libcblas=3.9.0=16_linux64_mkl
- libclang=15.0.7=default_h127d8a8_5
- libclang13=15.0.7=default_h5d6823c_5
- libcublas=12.1.0.26=0
- libcufft=11.0.2.4=0
- libcufile=1.9.0.20=0
- libcups=2.3.3=h36d4200_3
- libcurand=10.3.5.119=0
- libcusolver=11.4.4.55=0
- libcusparse=12.0.2.55=0
- libdb=6.2.32=h9c3ff4c_0
- libdeflate=1.17=h0b41bf4_0
- libedit=3.1.20191231=he28a2e2_2
- libevent=2.1.10=h28343ad_4
- libexpat=2.6.2=h59595ed_0
- libffi=3.4.2=h7f98852_5
- libflac=1.4.3=h59595ed_0
- libgcc-ng=13.2.0=h807b86a_5
- libgcrypt=1.10.3=hd590300_0
- libgfortran-ng=13.2.0=h69a702a_5
- libgfortran5=13.2.0=ha4646dd_5
- libglib=2.80.0=hf2295e7_1
- libgomp=13.2.0=h807b86a_5
- libgpg-error=1.48=h71f35ed_0
- libhwloc=2.9.1=hd6dc26d_0
- libiconv=1.17=hd590300_2
- libjpeg-turbo=2.0.0=h9bf148f_0
- liblapack=3.9.0=16_linux64_mkl
- liblapacke=3.9.0=16_linux64_mkl
- libllvm14=14.0.6=hcd5def8_4
- libllvm15=15.0.7=hadd5161_1
- libnpp=12.0.2.50=0
- libnsl=2.0.1=hd590300_0
- libnvjitlink=12.1.105=0
- libnvjpeg=12.1.1.14=0
- libogg=1.3.4=h7f98852_1
- libopus=1.3.1=h7f98852_1
- libpng=1.6.43=h2797004_0
- libpq=15.3=hbcd7760_1
- libprotobuf=4.25.3=h08a7969_0
- libsndfile=1.2.2=hc60ed4a_1
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.45.2=h2797004_0
- libstdcxx-ng=13.2.0=h7e041cc_5
- libsystemd0=253=h8c4010b_1
- libtiff=4.5.0=h6adf6a1_2
- libtool=2.4.7=h27087fc_0
- libudev1=253=h0b41bf4_1
- libuuid=2.38.1=h0b41bf4_0
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.13=h7f98852_1004
- libxcrypt=4.4.36=hd590300_1
- libxkbcommon=1.5.0=h79f4944_1
- libxml2=2.10.3=hca2bb57_4
- libzlib=1.2.13=hd590300_5
- lightning=2.2.1=pyhd8ed1ab_0
- lightning-utilities=0.11.2=pyhd8ed1ab_0
- llvm-openmp=15.0.7=h0cdce71_0
- llvmlite=0.42.0=py311ha6695c7_1
- lovely-numpy=0.2.11=pyhd8ed1ab_0
- lovely-tensors=0.1.15=pyhd8ed1ab_0
- lz4-c=1.9.4=hcb278e6_0
- markupsafe=2.1.5=py311h459d7ec_0
- matplotlib=3.8.3=py311h38be061_0
- matplotlib-base=3.8.3=py311h54ef318_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mkl=2022.1.0=h84fe81f_915
- mkl-devel=2022.1.0=ha770c72_916
- mkl-include=2022.1.0=h84fe81f_915
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.1=h9458935_0
- mpg123=1.32.4=h59595ed_0
- mpmath=1.3.0=pyhd8ed1ab_0
- multidict=6.0.5=py311h459d7ec_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.33=hf1915f5_6
- mysql-libs=8.0.33=hca2cd23_6
- nbformat=5.10.3=pyhd8ed1ab_0
- nbval=0.11.0=pyhd8ed1ab_0
- ncurses=6.4.20240210=h59595ed_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- nettle=3.6=he412f7d_0
- networkx=3.2.1=pyhd8ed1ab_0
- nspr=4.35=h27087fc_0
- nss=3.98=h1d7d5a4_0
- numba=0.59.1=py311h96b013e_0
- numpy=1.26.4=py311h64a7726_0
- openh264=2.1.1=h780b84a_0
- openjpeg=2.5.0=hfec8fc6_2
- openssl=3.1.5=hd590300_0
- packaging=24.0=pyhd8ed1ab_0
- pandas=2.2.1=py311h320fe9a_0
- parso=0.8.3=pyhd8ed1ab_0
- pathtools=0.1.2=py_1
- patsy=0.5.6=pyhd8ed1ab_0
- pcre2=10.43=hcad00b1_0
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py311h50def17_1
- pip=24.0=pyhd8ed1ab_0
- pixman=0.43.2=h59595ed_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
- platformdirs=4.2.0=pyhd8ed1ab_0
- plotly=5.19.0=pyhd8ed1ab_0
- pluggy=1.4.0=pyhd8ed1ab_0
- ply=3.11=py_1
- prompt-toolkit=3.0.42=pyha770c72_0
- protobuf=4.25.3=py311h7b78aeb_0
- psutil=5.9.8=py311h459d7ec_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pulseaudio=16.1=hcb278e6_3
- pulseaudio-client=16.1=h5195f5e_3
- pulseaudio-daemon=16.1=ha8d29e2_3
- pure_eval=0.2.2=pyhd8ed1ab_0
- pydantic=2.6.4=pyhd8ed1ab_0
- pydantic-core=2.16.3=py311h46250e7_0
- pyg=2.5.2=py311_torch_2.2.0_cu121
- pygments=2.17.2=pyhd8ed1ab_0
- pyparsing=3.1.2=pyhd8ed1ab_0
- pyqt=5.15.9=py311hf0fb5b6_5
- pyqt5-sip=12.12.2=py311hb755f60_5
- pysocks=1.7.1=pyha2e5f31_6
- pytest=8.1.1=pyhd8ed1ab_0
- python=3.11.6=hab00c5b_0_cpython
- python-dateutil=2.9.0=pyhd8ed1ab_0
- python-fastjsonschema=2.19.1=pyhd8ed1ab_0
- python-tzdata=2024.1=pyhd8ed1ab_0
- python_abi=3.11=4_cp311
- pytorch=2.2.2=py3.11_cuda12.1_cudnn8.9.2_0
- pytorch-cluster=1.6.3=py311_torch_2.2.0_cu121
- pytorch-cuda=12.1=ha16c6d3_5
- pytorch-lightning=2.2.1=pyhd8ed1ab_0
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.2=py311_torch_2.2.0_cu121
- pytorch-sparse=0.6.18=py311_torch_2.2.0_cu121
- pytz=2024.1=pyhd8ed1ab_0
- pyyaml=6.0.1=py311h459d7ec_1
- pyzmq=25.1.2=py311h34ded2d_0
- qt-main=5.15.8=h5d23da1_6
- readline=8.2=h8228510_1
- referencing=0.34.0=pyhd8ed1ab_0
- requests=2.31.0=pyhd8ed1ab_0
- rpds-py=0.18.0=py311h46250e7_0
- scikit-learn=1.4.1.post1=py311hc009520_0
- scipy=1.12.0=py311h64a7726_2
- seaborn=0.13.2=hd8ed1ab_0
- seaborn-base=0.13.2=pyhd8ed1ab_0
- sentry-sdk=1.44.1=pyhd8ed1ab_0
- setproctitle=1.3.3=py311h459d7ec_0
- setuptools=69.2.0=pyhd8ed1ab_0
- sip=6.7.12=py311hb755f60_0
- six=1.16.0=pyh6c4a22f_0
- smmap=5.0.0=pyhd8ed1ab_0
- stack_data=0.6.2=pyhd8ed1ab_0
- statsmodels=0.14.1=py311h1f0f07a_0
- sympy=1.12=pypyh9d50eac_103
- tbb=2021.9.0=hf52228f_0
- tenacity=8.2.3=pyhd8ed1ab_0
- threadpoolctl=3.4.0=pyhc1e730c_0
- tk=8.6.13=noxft_h4845f30_101
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- torchaudio=2.2.2=py311_cu121
- torchmetrics=1.3.2=pyhd8ed1ab_0
- torchtriton=2.2.0=py311
- torchvision=0.17.2=py311_cu121
- tornado=6.4=py311h459d7ec_0
- tqdm=4.66.2=pyhd8ed1ab_0
- traitlets=5.14.2=pyhd8ed1ab_0
- typing-extensions=4.10.0=hd8ed1ab_0
- typing_extensions=4.10.0=pyha770c72_0
- tzdata=2024a=h0c530f3_0
- urllib3=2.2.1=pyhd8ed1ab_0
- varname=0.13.0=pyhd8ed1ab_0
- wandb=0.16.5=pyhd8ed1ab_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- wheel=0.43.0=pyhd8ed1ab_1
- widgetsnbextension=4.0.10=pyhd8ed1ab_0
- wrapt=1.16.0=py311h459d7ec_0
- xcb-util=0.4.0=h516909a_0
- xcb-util-image=0.4.0=h166bdaf_0
- xcb-util-keysyms=0.4.0=h516909a_0
- xcb-util-renderutil=0.3.9=h166bdaf_0
- xcb-util-wm=0.4.1=h516909a_0
- xkeyboard-config=2.38=h0b41bf4_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.1.1=hd590300_0
- xorg-libsm=1.2.4=h7391055_0
- xorg-libx11=1.8.4=h0b41bf4_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.9.4=py311h459d7ec_0
- zeromq=4.3.5=h59595ed_1
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hfc55251_0
- pip:
- ase==3.22.1
- biopython==1.83
- deepchem==2.8.0
- lmdb==1.4.1
- rdkit==2023.9.5