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environment.yml
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environment.yml
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name: chipsff
channels:
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- absl-py=2.1.0=pyhd8ed1ab_0
- alignn=2024.10.30=pyhd8ed1ab_0
- annotated-types=0.7.0=pyhd8ed1ab_0
- ase=3.23.0=pyhd8ed1ab_0
- astunparse=1.6.3=pyhd8ed1ab_0
- aws-c-auth=0.7.22=h96bc93b_2
- aws-c-cal=0.6.14=h88a6e22_1
- aws-c-common=0.9.19=h4ab18f5_0
- aws-c-compression=0.2.18=h83b837d_6
- aws-c-event-stream=0.4.2=ha47c788_12
- aws-c-http=0.8.1=h29d6fba_17
- aws-c-io=0.14.8=h21d4f22_5
- aws-c-mqtt=0.10.4=h759edc4_4
- aws-c-s3=0.5.9=h594631b_3
- aws-c-sdkutils=0.1.16=h83b837d_2
- aws-checksums=0.1.18=h83b837d_6
- aws-crt-cpp=0.26.9=he3a8b3b_0
- aws-sdk-cpp=1.11.329=hba8bd5f_3
- babel=2.14.0=pyhd8ed1ab_0
- blinker=1.8.2=pyhd8ed1ab_0
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py310hc6cd4ac_1
- bzip2=1.0.8=h5eee18b_6
- c-ares=1.32.3=h4bc722e_0
- ca-certificates=2024.8.30=hbcca054_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- certifi=2024.8.30=pyhd8ed1ab_0
- cffi=1.16.0=py310h2fee648_0
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- chgnet=0.3.8=py310hc51659f_0
- click=8.1.7=unix_pyh707e725_0
- colorama=0.4.6=pyhd8ed1ab_0
- contourpy=1.2.1=py310hd41b1e2_0
- cuda-cudart=12.1.105=hd3aeb46_0
- cuda-cudart_linux-64=12.1.105=h59595ed_0
- cuda-cupti=12.1.105=h59595ed_0
- cuda-libraries=12.1.0=0
- cuda-nvrtc=12.1.105=hd3aeb46_0
- cuda-nvtx=12.1.105=h59595ed_0
- cuda-opencl=12.1.105=h59595ed_0
- cuda-runtime=12.1.0=0
- cuda-version=12.1=h1d6eff3_3
- cycler=0.12.1=pyhd8ed1ab_0
- cython=3.0.10=py310hc6cd4ac_0
- dgl=2.1.0=py310h039f8d5_2
- filelock=3.15.4=pyhd8ed1ab_0
- flake8=7.1.0=pyhd8ed1ab_0
- flask=3.0.3=pyhd8ed1ab_0
- flatbuffers=24.3.25=h59595ed_0
- fonttools=4.53.1=py310h5b4e0ec_0
- freetype=2.12.1=h267a509_2
- fsspec=2024.6.1=pyhff2d567_0
- future=1.0.0=pyhd8ed1ab_0
- gast=0.5.5=pyhd8ed1ab_0
- ghp-import=2.1.0=pyhd8ed1ab_0
- giflib=5.2.2=hd590300_0
- google-pasta=0.2.0=pyh8c360ce_0
- grpcio=1.62.2=py310h1b8f574_0
- h2=4.1.0=pyhd8ed1ab_0
- h5py=3.11.0=nompi_py310hf054cd7_102
- hdf5=1.14.3=nompi_hdf9ad27_105
- hpack=4.0.0=pyh9f0ad1d_0
- hyperframe=6.0.1=pyhd8ed1ab_0
- icu=73.2=h59595ed_0
- idna=3.7=pyhd8ed1ab_0
- importlib-metadata=8.2.0=pyha770c72_0
- importlib-resources=6.4.0=pyhd8ed1ab_0
- importlib_resources=6.4.0=pyhd8ed1ab_0
- inflect=7.3.1=pyhd8ed1ab_0
- itsdangerous=2.2.0=pyhd8ed1ab_0
- jinja2=3.1.4=pyhd8ed1ab_0
- joblib=1.4.2=pyhd8ed1ab_0
- keras=3.4.1=pyhd8ed1ab_2
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py310hd41b1e2_1
- krb5=1.21.3=h659f571_0
- latexcodec=2.0.1=pyh9f0ad1d_0
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=4.0.0=h27087fc_0
- libabseil=20240116.2=cxx17_he02047a_1
- libaec=1.1.3=h59595ed_0
- libblas=3.9.0=23_linux64_openblas
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=23_linux64_openblas
- libcublas=12.1.0.26=0
- libcufft=11.0.2.4=0
- libcufile=1.6.1.9=hd3aeb46_0
- libcurand=10.3.2.106=hd3aeb46_0
- libcurl=8.8.0=hca28451_1
- libcusolver=11.4.4.55=0
- libcusparse=12.0.2.55=0
- libdeflate=1.20=hd590300_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libffi=3.4.4=h6a678d5_1
- libgcc=14.1.0=h77fa898_1
- libgcc-ng=14.1.0=h69a702a_1
- libgfortran-ng=14.1.0=h69a702a_0
- libgfortran5=14.1.0=hc5f4f2c_0
- libgomp=14.1.0=h77fa898_1
- libgrpc=1.62.2=h15f2491_0
- libhwloc=2.11.1=default_hecaa2ac_1000
- libiconv=1.17=hd590300_2
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=23_linux64_openblas
- liblapacke=3.9.0=23_linux64_openblas
- libnghttp2=1.58.0=h47da74e_1
- libnpp=12.0.2.50=0
- libnvjitlink=12.1.105=hd3aeb46_0
- libnvjpeg=12.1.1.14=0
- libopenblas=0.3.27=pthreads_hac2b453_1
- libpng=1.6.43=h2797004_0
- libprotobuf=4.25.3=h08a7969_0
- libre2-11=2023.09.01=h5a48ba9_2
- libsqlite=3.46.0=hde9e2c9_0
- libssh2=1.11.0=h0841786_0
- libstdcxx=14.1.0=hc0a3c3a_1
- libstdcxx-ng=14.1.0=h4852527_1
- libtiff=4.6.0=h1dd3fc0_3
- libtorch=2.3.1=cpu_mkl_h0bb0d08_100
- liburing=2.6=h297d8ca_0
- libuuid=1.41.5=h5eee18b_0
- libuv=1.48.0=hd590300_0
- libwebp-base=1.4.0=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxml2=2.12.7=hc051c1a_1
- libzlib=1.2.13=h4ab18f5_6
- lightning-utilities=0.11.6=pyhd8ed1ab_0
- llvm-openmp=18.1.7=ha31de31_0
- markdown=3.6=pyhd8ed1ab_0
- markdown-it-py=3.0.0=pyhd8ed1ab_0
- markupsafe=2.1.5=py310h2372a71_0
- matgl=1.0.0=pyhd8ed1ab_1
- matplotlib-base=3.9.1=py310h0b1de36_0
- mccabe=0.7.0=pyhd8ed1ab_0
- mdurl=0.1.2=pyhd8ed1ab_0
- mergedeep=1.3.4=pyhd8ed1ab_0
- metis=5.1.1=h59595ed_2
- mkdocs=1.6.0=pyhd8ed1ab_0
- mkdocs-get-deps=0.2.0=pyhd8ed1ab_0
- mkdocs-material=9.5.30=pyhd8ed1ab_0
- mkdocs-material-extensions=1.3.1=pyhd8ed1ab_0
- mkl=2023.2.0=h84fe81f_50496
- ml_dtypes=0.3.2=py310hcc13569_0
- monty=2024.7.12=pyhd8ed1ab_0
- more-itertools=10.3.0=pyhd8ed1ab_0
- mpmath=1.3.0=pyhd8ed1ab_0
- munkres=1.1.4=pyh9f0ad1d_0
- namex=0.0.8=pyhd8ed1ab_0
- ncurses=6.4=h6a678d5_0
- networkx=3.3=pyhd8ed1ab_1
- numpy=1.26.4=py310hb13e2d6_0
- nvidia-ml=7.352.0=py_0
- ocl-icd=2.3.2=hd590300_1
- openblas=0.3.27=pthreads_h9eca1d5_1
- openjpeg=2.5.2=h488ebb8_0
- openssl=3.3.2=hb9d3cd8_0
- opt_einsum=3.3.0=pyhc1e730c_2
- optree=0.12.1=py310haa687a3_0
- packaging=24.1=pyhd8ed1ab_0
- paginate=0.5.6=pyhd8ed1ab_0
- palettable=3.3.3=pyhd8ed1ab_0
- pandas=2.2.2=py310hf9f9076_1
- pathspec=0.12.1=pyhd8ed1ab_0
- phono3py=3.4.0=py310h9513525_0
- phonopy=2.27.0=py310h5eaa309_0
- pillow=10.3.0=py310hf73ecf8_0
- pip=24.0=py310h06a4308_0
- platformdirs=4.2.2=pyhd8ed1ab_0
- plotly=5.23.0=pyhd8ed1ab_0
- protobuf=4.25.3=py310ha8c1f0e_0
- psutil=6.0.0=py310hc51659f_0
- pthread-stubs=0.4=h36c2ea0_1001
- pybtex=0.24.0=pyhd8ed1ab_2
- pycodestyle=2.12.0=pyhd8ed1ab_0
- pycparser=2.22=pyhd8ed1ab_0
- pydantic=2.8.2=pyhd8ed1ab_0
- pydantic-core=2.20.1=py310h42e942d_0
- pydantic-settings=2.3.4=pyhd8ed1ab_0
- pydocstyle=6.3.0=pyhd8ed1ab_0
- pyflakes=3.2.0=pyhd8ed1ab_0
- pygments=2.18.0=pyhd8ed1ab_0
- pymatgen=2024.7.18=py310h61a050e_0
- pymdown-extensions=10.8.1=pyhd8ed1ab_0
- pyparsing=2.4.7=pyhd8ed1ab_1
- pysocks=1.7.1=pyha2e5f31_6
- python=3.10.14=h955ad1f_1
- python-dateutil=2.9.0=pyhd8ed1ab_0
- python-dotenv=1.0.1=pyhd8ed1ab_0
- python-flatbuffers=24.3.25=pyh59ac667_0
- python-lmdb=1.5.1=py310h6a71df1_0
- python-tzdata=2024.1=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytorch=2.3.1=cpu_mkl_py310h75865b9_100
- pytorch-cuda=12.1=ha16c6d3_5
- pytorch-lightning=2.3.3=pyhd8ed1ab_0
- pytorch-mutex=1.0=cuda
- pytz=2024.1=pyhd8ed1ab_0
- pyyaml=6.0.1=py310h2372a71_1
- pyyaml-env-tag=0.1=pyhd8ed1ab_0
- qhull=2020.2=h434a139_5
- re2=2023.09.01=h7f4b329_2
- readline=8.2=h5eee18b_0
- regex=2024.5.15=py310hc51659f_0
- requests=2.32.3=pyhd8ed1ab_0
- rich=13.7.1=pyhd8ed1ab_0
- ruamel.yaml=0.18.6=py310h2372a71_0
- ruamel.yaml.clib=0.2.8=py310h2372a71_0
- s2n=1.4.15=he19d79f_0
- scikit-learn=1.5.1=py310h146d792_0
- scipy=1.14.0=py310h93e2701_1
- setuptools=69.5.1=py310h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.6.1=h3400bea_1
- snappy=1.2.1=ha2e4443_0
- snowballstemmer=2.2.0=pyhd8ed1ab_0
- spglib=2.5.0=py310h355b990_1
- sqlite=3.45.3=h5eee18b_0
- sympy=1.13.0=pyh04b8f61_3
- tabulate=0.9.0=pyhd8ed1ab_1
- tbb=2021.12.0=h434a139_3
- tenacity=8.5.0=pyhd8ed1ab_0
- tensorboard=2.16.2=pyhd8ed1ab_0
- tensorboard-data-server=0.7.0=py310h75e40e8_1
- tensorflow=2.16.1=cpu_py310h49b650b_0
- tensorflow-base=2.16.1=cpu_py310h224022f_0
- tensorflow-estimator=2.16.1=cpu_py310hc6dcfef_0
- termcolor=2.4.0=pyhd8ed1ab_0
- threadpoolctl=3.5.0=pyhc1e730c_0
- tk=8.6.14=h39e8969_0
- tomli=2.0.1=pyhd8ed1ab_0
- toolz=0.12.1=pyhd8ed1ab_0
- torchaudio=2.3.1=py310_cu121
- torchdata=0.7.1=py310hefdf46e_6
- torchmetrics=1.4.0.post0=pyhd8ed1ab_0
- torchvision=0.18.1=cpu_py310h2ee8361_1
- tqdm=4.66.4=pyhd8ed1ab_0
- typeguard=4.3.0=pyhd8ed1ab_1
- typing-extensions=4.12.2=hd8ed1ab_0
- typing_extensions=4.12.2=pyha770c72_0
- tzdata=2024a=h04d1e81_0
- uncertainties=3.2.2=pyhd8ed1ab_1
- unicodedata2=15.1.0=py310h2372a71_0
- urllib3=2.2.2=pyhd8ed1ab_1
- watchdog=4.0.1=py310hff52083_0
- werkzeug=3.0.3=pyhd8ed1ab_0
- wheel=0.43.0=py310h06a4308_0
- wrapt=1.16.0=py310h2372a71_0
- xmltodict=0.13.0=pyhd8ed1ab_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xz=5.4.6=h5eee18b_1
- yaml=0.2.5=h7f98852_2
- zipp=3.19.2=pyhd8ed1ab_0
- zlib=1.2.13=h4ab18f5_6
- zstandard=0.23.0=py310h64cae3c_0
- zstd=1.5.6=ha6fb4c9_0
- pip:
- aiohttp==3.9.5
- aiosignal==1.3.1
- async-timeout==4.0.3
- attrs==23.2.0
- black==24.8.0
- braceexpand==0.1.7
- configargparse==1.7
- e3nn==0.4.4
- elastic==5.2.3.6
- exceptiongroup==1.2.2
- fpdf==1.7.2
- frozenlist==1.4.1
- gitdb==4.0.11
- gitpython==3.1.43
- iniconfig==2.0.0
- jarvis-tools==2024.10.30
- kaleido==0.2.1
- looseversion==1.3.0
- mace-torch==0.3.6
- matscipy==1.0.0
- multidict==6.0.5
- mypy-extensions==1.0.0
- pluggy==1.5.0
- prettytable==3.10.2
- pytest==8.3.3
- python-hostlist==1.23.0
- smmap==5.0.1
- torch-ema==0.3
- torch-geometric==2.6.0
- torch-scatter==2.1.2
- torch-sparse==0.6.18
- wcwidth==0.2.13
- yarl==1.9.4