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environment.yml
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environment.yml
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name: nff
channels:
- pytorch
- conda-forge
- defaults
- omnia
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- aom=3.3.0=h27087fc_1
- ase=3.22.1=pyhd8ed1ab_1
- asgiref=3.5.2=pyhd8ed1ab_0
- asttokens=2.0.5=pyhd8ed1ab_0
- attrs=21.4.0=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- blas=2.106=mkl
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.0.9=h166bdaf_7
- brotli-bin=1.0.9=h166bdaf_7
- brotlipy=0.7.0=py39hb9d737c_1004
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.6.15=ha878542_0
- cairo=1.16.0=ha61ee94_1011
- certifi=2022.6.15=py39hf3d152e_0
- cffi=1.15.0=py39h4bc2ebd_0
- cftime=1.6.0=py39hd257fcd_1
- charset-normalizer=2.0.12=pyhd8ed1ab_0
- click=8.1.3=py39hf3d152e_0
- colorama=0.4.4=pyh9f0ad1d_0
- crest=2.12=h9d67668_0
- cryptography=37.0.1=py39h9ce1e76_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- curl=7.83.1=h2283fc2_0
- cycler=0.11.0=pyhd8ed1ab_0
- cython=0.29.30=py39h5a03fae_0
- debugpy=1.6.0=py39h5a03fae_0
- decorator=5.1.1=pyhd8ed1ab_0
- django=4.0=pyhd8ed1ab_0
- django-filter=2.4.0=py_0
- django-guardian=2.4.0=pyhd8ed1ab_0
- djangorestframework=3.12.4=pyhd8ed1ab_0
- djangorestframework-csv=2.1.1=pyhd8ed1ab_0
- docutils=0.18.1=py39hf3d152e_1
- double-conversion=3.2.0=h9c3ff4c_0
- eigen=3.4.0=h4bd325d_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=0.8.3=pyhd8ed1ab_0
- expat=2.4.8=h27087fc_0
- ffmpeg=4.4.1=h964e5f1_4
- flask=2.1.2=pyhd8ed1ab_1
- 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
- future=0.18.2=py39hf3d152e_5
- gettext=0.19.8.1=h73d1719_1008
- giflib=5.2.1=h36c2ea0_2
- gl2ps=1.4.2=h0708190_0
- gmp=6.2.1=h58526e2_0
- gmpy2=2.1.2=py39h78fa15d_0
- gnutls=3.6.13=h85f3911_1
- hdf4=4.2.15=h10796ff_3
- hdf5=1.12.1=nompi_h4df4325_104
- icu=70.1=h27087fc_0
- idna=3.3=pyhd8ed1ab_0
- importlib-metadata=4.11.4=py39hf3d152e_0
- importlib_metadata=4.11.4=hd8ed1ab_0
- iniconfig=1.1.1=pyh9f0ad1d_0
- ipython=8.3.0=py39hf3d152e_0
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jedi=0.18.1=py39hf3d152e_1
- jinja2=3.1.2=pyhd8ed1ab_1
- jmespath=0.10.0=pyh9f0ad1d_0
- joblib=1.1.0=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_1
- jq=1.6=h36c2ea0_1000
- jsoncpp=1.9.5=h4bd325d_1
- jupyter_client=7.3.1=pyhd8ed1ab_0
- jupyter_core=4.10.0=py39hf3d152e_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.2=py39hf939315_1
- krb5=1.19.3=h08a2579_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=6_mkl
- libbrotlicommon=1.0.9=h166bdaf_7
- libbrotlidec=1.0.9=h166bdaf_7
- libbrotlienc=1.0.9=h166bdaf_7
- libcblas=3.9.0=6_mkl
- libcurl=7.83.1=h2283fc2_0
- libdeflate=1.10=h7f98852_0
- libdrm=2.4.109=h7f98852_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libglib=2.70.2=h174f98d_4
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=6_mkl
- liblapacke=3.9.0=6_mkl
- libnetcdf=4.8.1=nompi_h329d8a1_102
- libnghttp2=1.47.0=he49606f_0
- libnsl=2.0.0=h7f98852_0
- libogg=1.3.4=h7f98852_1
- libpciaccess=0.16=h516909a_0
- libpng=1.6.37=h21135ba_2
- libpq=13.5=h676c864_1
- libprotobuf=3.16.0=h780b84a_0
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.10.0=ha35d2d1_2
- libstdcxx-ng=12.1.0=ha89aaad_16
- libtheora=1.1.1=h7f98852_1005
- libtiff=4.3.0=h0fcbabc_4
- libuuid=2.32.1=h7f98852_1000
- libuv=1.43.0=h7f98852_0
- libva=2.14.0=h7f98852_0
- libvorbis=1.3.7=h9c3ff4c_0
- libvpx=1.11.0=h9c3ff4c_3
- libwebp=1.2.2=h3452ae3_0
- libwebp-base=1.2.2=h7f98852_1
- libxcb=1.13=h7f98852_1004
- libxml2=2.9.14=h22db469_0
- libzip=1.8.0=h1c5bbd1_1
- libzlib=1.2.11=h166bdaf_1014
- llvm-openmp=14.0.4=he0ac6c6_0
- loguru=0.6.0=py39hf3d152e_1
- lz4-c=1.9.3=h9c3ff4c_1
- markupsafe=2.1.1=py39hb9d737c_1
- matplotlib-base=3.4.3=py39h2fa2bec_2
- matplotlib-inline=0.1.3=pyhd8ed1ab_0
- mctc-lib=0.3.0=hc3ea6d6_0
- mkl=2020.4=h726a3e6_304
- monty=2022.4.26=pyhd8ed1ab_0
- more-itertools=8.13.0=pyhd8ed1ab_0
- mpc=1.2.1=h9f54685_0
- mpfr=4.1.0=h9202a9a_1
- mpmath=1.2.1=pyhd8ed1ab_0
- munch=2.5.0=py_0
- munkres=1.1.4=pyh9f0ad1d_0
- nb_conda_kernels=2.3.1=py39hf3d152e_1
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.5=pyhd8ed1ab_0
- netcdf4=1.5.8=nompi_py39h64b754b_101
- nettle=3.6=he412f7d_0
- networkx=2.7.1=pyhd8ed1ab_0
- ninja=1.11.0=h924138e_0
- numpy=1.22.4=py39hc58783e_0
- oniguruma=6.9.8=h166bdaf_0
- openbabel=3.1.1=py39hee2736e_3
- openh264=2.1.1=h780b84a_0
- openjpeg=2.4.0=hb52868f_1
- openssl=3.0.5=h166bdaf_0
- packaging=21.3=pyhd8ed1ab_0
- palettable=3.3.0=py_0
- pandas=1.4.2=py39h1832856_2
- parallel=20220522=ha770c72_0
- parso=0.8.3=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- perl=5.32.1=2_h7f98852_perl5
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pillow=9.1.1=py39hae2aec6_0
- pip=22.1.1=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- plotly=5.8.0=pyhd8ed1ab_1
- pluggy=1.0.0=py39hf3d152e_3
- proj=9.0.0=h93bde94_1
- prompt-toolkit=3.0.29=pyha770c72_0
- psycopg2=2.9.2=py39h3811e60_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pugixml=1.11.4=h9c3ff4c_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- py=1.10.0=pyhd3deb0d_0
- pybtex=0.24.0=pyhd8ed1ab_2
- pycairo=1.21.0=py39h0934665_1
- pycparser=2.21=pyhd8ed1ab_0
- pygments=2.12.0=pyhd8ed1ab_0
- pymatgen=2022.5.26=py39hf939315_0
- pymongo=4.1.1=py39h5a03fae_0
- pyopenssl=22.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=py39hf3d152e_5
- pytest=7.1.2=py39hf3d152e_0
- python=3.9.12=h2660328_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.9=2_cp39
- pytorch=1.11.0=py3.9_cuda11.3_cudnn8.2.0_0
- pytorch-mutex=1.0=cuda
- pytz=2022.1=pyhd8ed1ab_0
- pyyaml=6.0=py39hb9d737c_4
- pyzmq=23.0.0=py39headdf64_0
- rdkit=2020.09.1=py39h54e287e_0
- readline=8.1.2=h0f457ee_0
- requests=2.27.1=pyhd8ed1ab_0
- ruamel.yaml=0.17.21=py39hb9d737c_1
- ruamel.yaml.clib=0.2.6=py39hb9d737c_1
- scikit-learn=1.1.1=py39h4037b75_0
- scipy=1.8.1=py39he49c0e8_0
- setuptools=62.3.2=py39hf3d152e_0
- simplegeneric=0.8.1=py_1
- six=1.16.0=pyh6c4a22f_0
- sleef=3.5.1=h9b69904_2
- spglib=1.16.5=py39hd257fcd_0
- sqlite=3.38.5=h4ff8645_0
- sqlparse=0.4.2=pyhd8ed1ab_0
- stack_data=0.2.0=pyhd8ed1ab_0
- svt-av1=1.1.0=h27087fc_1
- sympy=1.10.1=py39hf3d152e_0
- tabulate=0.8.9=pyhd8ed1ab_0
- tbb=2021.5.0=h924138e_1
- tbb-devel=2021.5.0=h924138e_1
- tenacity=8.0.1=pyhd8ed1ab_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tk=8.6.12=h27826a3_0
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- torchaudio=0.11.0=py39_cu113
- torchvision=0.12.0=py39_cu113
- tornado=6.1=py39hb9d737c_3
- tqdm=4.64.0=pyhd8ed1ab_0
- traitlets=5.2.1.post0=pyhd8ed1ab_0
- typing-extensions=4.2.0=hd8ed1ab_1
- typing_extensions=4.2.0=pyha770c72_1
- tzdata=2022a=h191b570_0
- uncertainties=3.1.6=pyhd8ed1ab_0
- unicodecsv=0.14.1=py_1
- urllib3=1.26.9=pyhd8ed1ab_0
- utfcpp=3.2.1=ha770c72_0
- vtk=9.1.0=egl_py39h3374e66_8
- wcwidth=0.2.5=pyh9f0ad1d_2
- werkzeug=2.1.2=pyhd8ed1ab_1
- wheel=0.37.1=pyhd8ed1ab_0
- x264=1!161.3030=h7f98852_1
- x265=3.5=h924138e_3
- 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-libxrender=0.9.10=h7f98852_1003
- xorg-libxt=1.2.1=h7f98852_2
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xtb=6.5.0=h9d67668_0
- xz=5.2.5=h516909a_1
- yaml=0.2.5=h7f98852_2
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.8.0=pyhd8ed1ab_0
- zlib=1.2.11=h166bdaf_1014
- zstd=1.5.2=h8a70e8d_1
- pip:
- argon2-cffi==21.3.0
- argon2-cffi-bindings==21.2.0
- beautifulsoup4==4.11.1
- bleach==5.0.0
- cclib==1.7.1
- defusedxml==0.7.1
- django-debug-toolbar==3.4.0
- django-extensions==3.1.5
- e3fp==1.2.3
- fastjsonschema==2.15.3
- ipykernel==6.15.1
- ipython-genutils==0.2.0
- ipywidgets==7.7.0
- jsonschema==4.5.1
- jupyter==1.0.0
- jupyter-console==6.4.3
- jupyterlab-pygments==0.2.2
- jupyterlab-widgets==1.1.0
- mistune==0.8.4
- mmh3==3.0.0
- nbclient==0.6.3
- nbconvert==6.5.0
- nbformat==5.4.0
- nglview==3.0.3
- notebook==6.4.11
- pandocfilters==1.5.0
- periodictable==1.6.1
- prometheus-client==0.14.1
- psutil==5.9.1
- pyrsistent==0.18.1
- qtconsole==5.3.0
- qtpy==2.1.0
- rest-framework-generic-relations==2.1.0
- sdaxen-python-utilities==0.1.4
- seaborn==0.11.2
- send2trash==1.8.0
- soupsieve==2.3.2.post1
- svgwrite==1.4.2
- terminado==0.15.0
- tinycss2==1.1.1
- webencodings==0.5.1
- widgetsnbextension==3.6.0