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environment.yml
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environment.yml
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name: Perovskite_ML_Environment
channels:
- pyg
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- appdirs=1.4.4=pyhd3eb1b0_0
- asttokens=2.4.1=pyhd8ed1ab_0
- blas=1.0=mkl
- bokeh=3.3.4=py310h2f386ee_0
- bottleneck=1.3.5=py310ha9d4c09_0
- brotli=1.0.9=h5eee18b_7
- brotli-bin=1.0.9=h5eee18b_7
- brotlipy=0.7.0=py310h7f8727e_1002
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2024.2.2=hbcca054_0
- certifi=2024.2.2=pyhd8ed1ab_0
- cffi=1.15.1=py310h5eee18b_3
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- comm=0.2.1=pyhd8ed1ab_0
- contourpy=1.0.2=py310hbf28c38_2
- cryptography=39.0.1=py310h9ce1e76_0
- 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=pyhd3eb1b0_0
- debugpy=1.6.7=py310h6a678d5_0
- decorator=5.1.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- ffmpeg=4.3=hf484d3e_0
- fonttools=4.33.3=py310h5764c6d_0
- freetype=2.12.1=h4a9f257_0
- giflib=5.2.1=h5eee18b_3
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- idna=3.4=py310h06a4308_0
- intel-openmp=2023.1.0=hdb19cb5_46305
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.22.1=pyh707e725_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.2=py310h06a4308_0
- joblib=1.1.1=py310h06a4308_0
- jpeg=9e=h5eee18b_1
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_core=5.7.1=py310hff52083_0
- kiwisolver=1.4.4=py310h6a678d5_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libcublas=11.10.3.66=0
- libcufft=10.7.2.124=h4fbf590_0
- libcufile=1.6.1.9=0
- libcurand=10.3.2.106=0
- libcusolver=11.4.0.1=0
- libcusparse=11.7.4.91=0
- libdeflate=1.17=h5eee18b_0
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libgomp=11.2.0=h1234567_1
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.4=h5eee18b_0
- libnpp=11.7.4.75=0
- libnvjpeg=11.8.0.2=0
- libpng=1.6.39=h5eee18b_0
- libsodium=1.0.18=h36c2ea0_1
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.0=h6a678d5_2
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.41.5=h5eee18b_0
- libwebp=1.2.4=h11a3e52_1
- libwebp-base=1.2.4=h5eee18b_1
- lz4-c=1.9.4=h6a678d5_0
- markupsafe=2.1.1=py310h7f8727e_0
- matplotlib-base=3.7.1=py310h1128e8f_1
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mkl=2023.1.0=h6d00ec8_46342
- mkl-service=2.4.0=py310h5eee18b_1
- mkl_fft=1.3.6=py310h1128e8f_1
- mkl_random=1.2.2=py310h1128e8f_1
- mscorefonts=0.0.1=3
- munkres=1.1.4=py_0
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- nettle=3.7.3=hbbd107a_1
- numexpr=2.8.4=py310h85018f9_1
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1w=h7f8727e_0
- packaging=23.0=py310h06a4308_0
- pandas=1.5.3=py310h1128e8f_0
- parso=0.8.3=pyhd8ed1ab_0
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py310h6a678d5_0
- pip=23.0.1=py310h06a4308_0
- platformdirs=4.2.0=pyhd8ed1ab_0
- pooch=1.4.0=pyhd3eb1b0_0
- prompt-toolkit=3.0.42=pyha770c72_0
- psutil=5.9.0=py310h5eee18b_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.3.0=py310_torch_1.13.0_cu117
- pygments=2.17.2=pyhd8ed1ab_0
- pyopenssl=23.0.0=py310h06a4308_0
- pyparsing=3.0.9=py310h06a4308_0
- pysocks=1.7.1=py310h06a4308_0
- python=3.10.11=h7a1cb2a_2
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.10=2_cp310
- pytorch=1.13.1=py3.10_cuda11.7_cudnn8.5.0_0
- pytorch-cluster=1.6.1=py310_torch_1.13.0_cu117
- pytorch-cuda=11.7=h778d358_5
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.1=py310_torch_1.13.0_cu117
- pytorch-sparse=0.6.17=py310_torch_1.13.0_cu117
- pytz=2022.7=py310h06a4308_0
- pyyaml=6.0=py310h5764c6d_4
- pyzmq=25.1.2=py310h6a678d5_0
- readline=8.2=h5eee18b_0
- requests=2.29.0=py310h06a4308_0
- scikit-learn=1.2.2=py310h6a678d5_0
- scipy=1.10.1=py310h5f9d8c6_1
- seaborn=0.12.2=py310h06a4308_0
- setuptools=66.0.0=py310h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.41.2=h5eee18b_0
- stack_data=0.6.2=pyhd8ed1ab_0
- tbb=2021.8.0=hdb19cb5_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.13.1=py310_cu117
- torchvision=0.14.1=py310_cu117
- tornado=6.1=py310h5764c6d_3
- tqdm=4.65.0=py310h2f386ee_0
- traitlets=5.14.1=pyhd8ed1ab_0
- typing_extensions=4.10.0=pyha770c72_0
- tzdata=2023c=h04d1e81_0
- unicodedata2=14.0.0=py310h5764c6d_1
- urllib3=1.26.15=py310h06a4308_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- wheel=0.38.4=py310h06a4308_0
- xyzservices=2022.9.0=py310h06a4308_1
- xz=5.4.2=h5eee18b_0
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.5=h6a678d5_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.5=hc292b87_0
- pip:
- aioitertools==0.11.0
- annotated-types==0.6.0
- anyio==4.3.0
- ase==3.22.1
- attrs==23.2.0
- backoff==1.11.1
- bcrypt==4.1.2
- beautifulsoup4==4.12.3
- blinker==1.7.0
- boto3==1.34.51
- botocore==1.34.51
- click==8.1.7
- dnspython==2.6.1
- e3fp==1.2.5
- e3nn==0.5.1
- emmet-core==0.69.5
- fastapi==0.110.0
- filelock==3.13.1
- flask==3.0.2
- future==1.0.0
- gdown==4.7.1
- gitdb==4.0.11
- gitpython==3.1.42
- h11==0.14.0
- itsdangerous==2.1.2
- jmespath==1.0.1
- jsonschema==3.2.0
- jsonschema-specifications==2023.12.1
- latexcodec==2.0.1
- libsigopt==1.0.0
- maggma==0.63.3
- mmh3==4.1.0
- mongogrant==0.3.3
- mongomock==4.1.2
- monty==2024.2.26
- mp-api==0.38.0
- mpmath==1.3.0
- msgpack==1.0.7
- networkx==3.2.1
- numpy==1.22.4
- opt-einsum==3.3.0
- opt-einsum-fx==0.1.4
- orjson==3.9.15
- palettable==3.3.3
- paramiko==3.4.0
- plotly==5.19.0
- pybtex==0.24.0
- pydantic==2.6.3
- pydantic-core==2.16.3
- pydantic-settings==2.2.1
- pydash==7.0.7
- pymatgen==2023.5.10
- pymongo==4.6.2
- pynacl==1.5.0
- pypng==0.20220715.0
- pyrsistent==0.20.0
- python-dotenv==1.0.1
- qmcpy==1.2
- rdkit==2023.3.1
- referencing==0.33.0
- rpds-py==0.18.0
- ruamel-yaml==0.17.40
- ruamel-yaml-clib==0.2.8
- s3transfer==0.10.0
- sdaxen-python-utilities==0.1.5
- sentinels==1.0.0
- sigopt==8.8.2
- sigoptlite==0.1.2
- smart-open==7.0.1
- smmap==5.0.1
- sniffio==1.3.1
- soupsieve==2.5
- spglib==2.3.1
- sshtunnel==0.4.0
- starlette==0.36.3
- sympy==1.12
- tabulate==0.9.0
- tenacity==8.2.3
- uncertainties==3.1.7
- uvicorn==0.27.1
- werkzeug==3.0.1
- wrapt==1.16.0
prefix: /home/jypeng/miniconda3/envs/Perovskite_ML_Environment