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environment.yml
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name: SingleAtom
channels:
- defaults
dependencies:
- conda-forge/noarch::entrypoints==0.4=pyhd8ed1ab_0
- conda-forge/linux-64::libbrotlidec==1.0.9=h166bdaf_7
- conda-forge/noarch::prompt-toolkit==3.0.29=pyha770c72_0
- conda-forge/linux-64::cython==0.29.30=py39h5a03fae_0
- conda-forge/linux-64::click==8.1.3=py39hf3d152e_0
- conda-forge/noarch::backcall==0.2.0=pyh9f0ad1d_0
- conda-forge/linux-64::netcdf4==1.5.8=nompi_py39h64b754b_101
- conda-forge/linux-64::jpeg==9e=h166bdaf_1
- conda-forge/linux-64::pycairo==1.21.0=py39h0934665_1
- conda-forge/noarch::attrs==21.4.0=pyhd8ed1ab_0
- conda-forge/noarch::tomli==2.0.1=pyhd8ed1ab_0
- conda-forge/linux-64::libgcc-ng==12.1.0=h8d9b700_16
- conda-forge/linux-64::libvpx==1.11.0=h9c3ff4c_3
- conda-forge/noarch::stack_data==0.2.0=pyhd8ed1ab_0
- conda-forge/noarch::cycler==0.11.0=pyhd8ed1ab_0
- conda-forge/noarch::packaging==21.3=pyhd8ed1ab_0
- conda-forge/linux-64::jsoncpp==1.9.5=h4bd325d_1
- conda-forge/linux-64::ninja==1.11.0=h924138e_0
- conda-forge/noarch::traitlets==5.2.1.post0=pyhd8ed1ab_0
- conda-forge/noarch::fonts-conda-ecosystem==1=0
- conda-forge/noarch::python-dateutil==2.8.2=pyhd8ed1ab_0
- conda-forge/linux-64::libev==4.33=h516909a_1
- conda-forge/linux-64::libffi==3.4.2=h7f98852_5
- conda-forge/linux-64::gmp==6.2.1=h58526e2_0
- libssh2==1.10.0
- conda-forge/linux-64::libgfortran5==12.1.0=hdcd56e2_16
- conda-forge/linux-64::future==0.18.2=py39hf3d152e_5
- conda-forge/linux-64::xorg-libxdmcp==1.1.3=h7f98852_0
- conda-forge/noarch::more-itertools==8.13.0=pyhd8ed1ab_0
- conda-forge/noarch::mpmath==1.2.1=pyhd8ed1ab_0
- conda-forge/linux-64::libgfortran-ng==12.1.0=h69a702a_16
- conda-forge/linux-64::yaml==0.2.5=h7f98852_2
- conda-forge/linux-64::gl2ps==1.4.2=h0708190_0
- certifi
- conda-forge/noarch::itsdangerous==2.1.2=pyhd8ed1ab_0
- conda-forge/noarch::monty==2022.4.26=pyhd8ed1ab_0
- conda-forge/noarch::ase==3.22.1=pyhd8ed1ab_1
- conda-forge/linux-64::icu==70.1=h27087fc_0
- conda-forge/noarch::iniconfig==1.1.1=pyh9f0ad1d_0
- conda-forge/linux-64::gettext==0.19.8.1=h73d1719_1008
- conda-forge/linux-64::libnetcdf==4.8.1=nompi_h329d8a1_102
- conda-forge/linux-64::libxml2==2.9.14=h22db469_0
- conda-forge/linux-64::jupyter_core==4.10.0=py39hf3d152e_0
- conda-forge/linux-64::ruamel.yaml.clib==0.2.6=py39hb9d737c_1
- conda-forge/linux-64::xorg-libxfixes==5.0.3=h7f98852_1004
- conda-forge/linux-64::double-conversion==3.2.0=h9c3ff4c_0
- conda-forge/linux-64::openh264==2.1.1=h780b84a_0
- conda-forge/linux-64::libedit==3.1.20191231=he28a2e2_2
- pytorch/linux-64::torchvision==0.12.0=py39_cu113
- conda-forge/linux-64::libxcb==1.13=h7f98852_1004
- conda-forge/linux-64::tbb==2021.5.0=h924138e_1
- conda-forge/linux-64::freetype==2.10.4=h0708190_1
- conda-forge/linux-64::xorg-libxau==1.0.9=h7f98852_0
- conda-forge/linux-64::pixman==0.40.0=h36c2ea0_0
- conda-forge/linux-64::blas==2.106=mkl
- conda-forge/noarch::font-ttf-inconsolata==3.000=h77eed37_0
- conda-forge/linux-64::brotli-bin==1.0.9=h166bdaf_7
- conda-forge/noarch::asttokens==2.0.5=pyhd8ed1ab_0
- conda-forge/noarch::jinja2==3.1.2=pyhd8ed1ab_1
- conda-forge/noarch::latexcodec==2.0.1=pyh9f0ad1d_0
- conda-forge/noarch::jupyter_client==7.3.1=pyhd8ed1ab_0
- conda-forge/linux-64::libuuid==2.32.1=h7f98852_1000
- conda-forge/linux-64::pymatgen==2022.5.26=py39hf939315_0
- conda-forge/noarch::pytz==2022.1=pyhd8ed1ab_0
- conda-forge/noarch::simplegeneric==0.8.1=py_1
- ca-certificates
- conda-forge/noarch::pybtex==0.24.0=pyhd8ed1ab_2
- conda-forge/linux-64::mkl==2020.4=h726a3e6_304
- conda-forge/linux-64::boost-cpp==1.74.0=h75c5d50_8
- conda-forge/noarch::werkzeug==2.1.2=pyhd8ed1ab_1
- conda-forge/linux-64::eigen==3.4.0=h4bd325d_0
- conda-forge/noarch::munkres==1.1.4=pyh9f0ad1d_0
- lammps
- conda-forge/linux-64::libsodium==1.0.18=h36c2ea0_1
- conda-forge/linux-64::libprotobuf==3.16.0=h780b84a_0
- conda-forge/noarch::backports.functools_lru_cache==1.6.4=pyhd8ed1ab_0
- conda-forge/linux-64::xorg-xextproto==7.3.0=h7f98852_1002
- python==3.9.12
- conda-forge/linux-64::tk==8.6.12=h27826a3_0
- conda-forge/linux-64::libblas==3.9.0=6_mkl
- conda-forge/linux-64::libvorbis==1.3.7=h9c3ff4c_0
- conda-forge/noarch::threadpoolctl==3.1.0=pyh8a188c0_0
- conda-forge/linux-64::readline==8.1=h46c0cb4_0
- conda-forge/noarch::pickleshare==0.7.5=py_1003
- conda-forge/linux-64::sqlite==3.38.5=h4ff8645_0
- conda-forge/linux-64::lame==3.100=h7f98852_1001
- conda-forge/noarch::munch==2.5.0=py_0
- conda-forge/noarch::parso==0.8.3=pyhd8ed1ab_0
- conda-forge/linux-64::psycopg2==2.9.2=py39h3811e60_0
- conda-forge/noarch::six==1.16.0=pyh6c4a22f_0
- conda-forge/linux-64::libva==2.14.0=h7f98852_0
- conda-forge/linux-64::liblapack==3.9.0=6_mkl
- conda-forge/linux-64::libwebp-base==1.2.2=h7f98852_1
- conda-forge/noarch::joblib==1.1.0=pyhd8ed1ab_0
- conda-forge/linux-64::kiwisolver==1.4.2=py39hf939315_1
- conda-forge/noarch::networkx==2.7.1=pyhd8ed1ab_0
- conda-forge/noarch::toml==0.10.2=pyhd8ed1ab_0
- conda-forge/linux-64::cairo==1.16.0=ha61ee94_1011
- conda-forge/linux-64::xorg-kbproto==1.0.7=h7f98852_1002
- conda-forge/linux-64::sleef==3.5.1=h9b69904_2
- conda-forge/linux-64::aom==3.3.0=h27087fc_1
- conda-forge/linux-64::pyyaml==6.0=py39hb9d737c_4
- conda-forge/noarch::plotly==5.8.0=pyhd8ed1ab_1
- conda-forge/noarch::unicodecsv==0.14.1=py_1
- conda-forge/linux-64::brotlipy==0.7.0=py39hb9d737c_1004
- conda-forge/noarch::importlib_metadata==4.11.4=hd8ed1ab_0
- conda-forge/noarch::zipp==3.8.0=pyhd8ed1ab_0
- conda-forge/linux-64::keyutils==1.6.1=h166bdaf_0
- pytorch/noarch::pytorch-mutex==1.0=cuda
- conda-forge/linux-64::lerc==3.0=h9c3ff4c_0
- conda-forge/linux-64::xorg-xproto==7.0.31=h7f98852_1007
- conda-forge/linux-64::importlib-metadata==4.11.4=py39hf3d152e_0
- conda-forge/linux-64::ld_impl_linux-64==2.36.1=hea4e1c9_2
- conda-forge/noarch::typing-extensions==4.2.0=hd8ed1ab_1
- conda-forge/noarch::asgiref==3.5.2=pyhd8ed1ab_0
- conda-forge/linux-64::proj==9.0.0=h93bde94_1
- pylint
- conda-forge/linux-64::rdkit==2020.09.1=py39h54e287e_0
- conda-forge/linux-64::libbrotlicommon==1.0.9=h166bdaf_7
- conda-forge/linux-64::libogg==1.3.4=h7f98852_1
- conda-forge/linux-64::cftime==1.6.0=py39hd257fcd_1
- libnghttp2==1.47.0
- conda-forge/linux-64::libzlib==1.2.11=h166bdaf_1014
- conda-forge/linux-64::libtheora==1.1.1=h7f98852_1005
- conda-forge/linux-64::pyzmq==23.0.0=py39headdf64_0
- conda-forge/linux-64::gmpy2==2.1.2=py39h78fa15d_0
- conda-forge/linux-64::libtiff==4.3.0=h0fcbabc_4
- conda-forge/linux-64::brotli==1.0.9=h166bdaf_7
- conda-forge/linux-64::svt-av1==1.1.0=h27087fc_1
- conda-forge/linux-64::setuptools==62.3.2=py39hf3d152e_0
- conda-forge/linux-64::lz4-c==1.9.3=h9c3ff4c_1
- conda-forge/linux-64::ncurses==6.3=h27087fc_1
- conda-forge/noarch::pyopenssl==22.0.0=pyhd8ed1ab_0
- conda-forge/linux-64::zlib==1.2.11=h166bdaf_1014
- conda-forge/noarch::font-ttf-ubuntu==0.83=hab24e00_0
- conda-forge/noarch::django-guardian==2.4.0=pyhd8ed1ab_0
- conda-forge/noarch::pure_eval==0.2.2=pyhd8ed1ab_0
- conda-forge/noarch::typing_extensions==4.2.0=pyha770c72_1
- conda-forge/noarch::nest-asyncio==1.5.5=pyhd8ed1ab_0
- conda-forge/noarch::colorama==0.4.4=pyh9f0ad1d_0
- conda-forge/linux-64::liblapacke==3.9.0=6_mkl
- conda-forge/linux-64::xorg-libxrender==0.9.10=h7f98852_1003
- conda-forge/noarch::charset-normalizer==2.0.12=pyhd8ed1ab_0
- conda-forge/noarch::tzdata==2022a=h191b570_0
- conda-forge/linux-64::pandas==1.4.2=py39h1832856_2
- conda-forge/linux-64::xorg-fixesproto==5.0=h7f98852_1002
- conda-forge/noarch::flask==2.1.2=pyhd8ed1ab_1
- conda-forge/linux-64::xorg-libxext==1.3.4=h7f98852_1
- conda-forge/linux-64::gnutls==3.6.13=h85f3911_1
- conda-forge/linux-64::fontconfig==2.14.0=h8e229c2_0
- conda-forge/linux-64::ipython==8.3.0=py39hf3d152e_0
- conda-forge/noarch::tenacity==8.0.1=pyhd8ed1ab_0
- conda-forge/linux-64::x264==1!161.3030=h7f98852_1
- conda-forge/linux-64::cffi==1.15.0=py39h4bc2ebd_0
- conda-forge/noarch::requests==2.27.1=pyhd8ed1ab_0
- conda-forge/linux-64::_libgcc_mutex==0.1=conda_forge
- conda-forge/linux-64::numpy==1.22.4=py39hc58783e_0
- conda-forge/linux-64::openjpeg==2.4.0=hb52868f_1
- conda-forge/linux-64::tbb-devel==2021.5.0=h924138e_1
- hdf5==1.12.1
- conda-forge/noarch::executing==0.8.3=pyhd8ed1ab_0
- conda-forge/linux-64::libdeflate==1.10=h7f98852_0
- conda-forge/linux-64::boost==1.74.0=py39h5472131_5
- conda-forge/noarch::py==1.10.0=pyhd3deb0d_0
- conda-forge/linux-64::pysocks==1.7.1=py39hf3d152e_5
- conda-forge/linux-64::markupsafe==2.1.1=py39hb9d737c_1
- conda-forge/noarch::pexpect==4.8.0=pyh9f0ad1d_2
- conda-forge/noarch::uncertainties==3.1.6=pyhd8ed1ab_0
- conda-forge/noarch::backports==1.0=py_2
- conda-forge/noarch::fonts-conda-forge==1=0
- conda-forge/linux-64::matplotlib-base==3.4.3=py39h2fa2bec_2
- conda-forge/linux-64::xorg-renderproto==0.11.1=h7f98852_1002
- conda-forge/noarch::pyparsing==3.0.9=pyhd8ed1ab_0
- conda-forge/linux-64::libglib==2.70.2=h174f98d_4
- conda-forge/linux-64::pymongo==4.1.1=py39h5a03fae_0
- conda-forge/linux-64::libnsl==2.0.0=h7f98852_0
- conda-forge/noarch::sqlparse==0.4.2=pyhd8ed1ab_0
- libpq==13.5
- conda-forge/linux-64::xorg-libsm==1.2.3=hd9c2040_1000
- conda-forge/noarch::font-ttf-dejavu-sans-mono==2.37=hab24e00_0
- conda-forge/linux-64::nettle==3.6=he412f7d_0
- conda-forge/linux-64::hdf4==4.2.15=h10796ff_3
- conda-forge/linux-64::ruamel.yaml==0.17.21=py39hb9d737c_1
- libzip==1.8.0
- conda-forge/linux-64::pytest==7.1.2=py39hf3d152e_0
- conda-forge/noarch::pycparser==2.21=pyhd8ed1ab_0
- conda-forge/linux-64::sympy==1.10.1=py39hf3d152e_0
- conda-forge/noarch::wheel==0.37.1=pyhd8ed1ab_0
- conda-forge/linux-64::loguru==0.6.0=py39hf3d152e_1
- conda-forge/noarch::urllib3==1.26.9=pyhd8ed1ab_0
- conda-forge/linux-64::libwebp==1.2.2=h3452ae3_0
- openssl
- curl==7.83.1
- conda-forge/linux-64::scikit-learn==1.1.1=py39h4037b75_0
- conda-forge/linux-64::pthread-stubs==0.4=h36c2ea0_1001
- conda-forge/noarch::matplotlib-inline==0.1.3=pyhd8ed1ab_0
- conda-forge/linux-64::nb_conda_kernels==2.3.1=py39hf3d152e_1
- conda-forge/linux-64::giflib==5.2.1=h36c2ea0_2
- conda-forge/linux-64::libbrotlienc==1.0.9=h166bdaf_7
- conda-forge/noarch::tqdm==4.64.0=pyhd8ed1ab_0
- conda-forge/linux-64::pugixml==1.11.4=h9c3ff4c_0
- conda-forge/linux-64::xorg-libxt==1.2.1=h7f98852_2
- conda-forge/noarch::palettable==3.3.0=py_0
- conda-forge/linux-64::vtk==9.1.0=egl_py39h3374e66_8
- conda-forge/linux-64::xorg-libice==1.0.10=h7f98852_0
- conda-forge/noarch::pip==22.1.1=pyhd8ed1ab_0
- conda-forge/linux-64::ffmpeg==4.4.1=h964e5f1_4
- conda-forge/linux-64::lcms2==2.12=hddcbb42_0
- conda-forge/linux-64::docutils==0.18.1=py39hf3d152e_1
- conda-forge/linux-64::libiconv==1.16=h516909a_0
- conda-forge/linux-64::_openmp_mutex==4.5=2_kmp_llvm
- conda-forge/noarch::idna==3.3=pyhd8ed1ab_0
- defaults/linux-64::cudatoolkit==11.3.1=h2bc3f7f_2
- conda-forge/linux-64::x265==3.5=h924138e_3
- conda-forge/linux-64::pluggy==1.0.0=py39hf3d152e_3
- libcurl==7.83.1
- conda-forge/linux-64::c-ares==1.18.1=h7f98852_0
- conda-forge/linux-64::python_abi==3.9=2_cp39
- conda-forge/linux-64::libdrm==2.4.109=h7f98852_0
- conda-forge/linux-64::xorg-libx11==1.7.2=h7f98852_0
- conda-forge/linux-64::libpng==1.6.37=h21135ba_2
- conda-forge/noarch::decorator==5.1.1=pyhd8ed1ab_0
- conda-forge/linux-64::mpc==1.2.1=h9f54685_0
- conda-forge/linux-64::libstdcxx-ng==12.1.0=ha89aaad_16
- conda-forge/noarch::jmespath==0.10.0=pyh9f0ad1d_0
- conda-forge/linux-64::scipy==1.8.1=py39he49c0e8_0
- defaults/linux-64::cryptography==37.0.1=py39h9ce1e76_0
- conda-forge/linux-64::zstd==1.5.2=h8a70e8d_1
- conda-forge/linux-64::expat==2.4.8=h27087fc_0
- conda-forge/noarch::font-ttf-source-code-pro==2.038=h77eed37_0
- conda-forge/linux-64::libuv==1.43.0=h7f98852_0
- conda-forge/linux-64::openbabel==3.1.1=py39hee2736e_3
- conda-forge/linux-64::pcre==8.45=h9c3ff4c_0
- conda-forge/linux-64::libcblas==3.9.0=6_mkl
- pytorch/linux-64::torchaudio==0.11.0=py39_cu113
- conda-forge/linux-64::spglib==1.16.5=py39hd257fcd_0
- conda-forge/noarch::wcwidth==0.2.5=pyh9f0ad1d_2
- conda-forge/linux-64::bzip2==1.0.8=h7f98852_4
- conda-forge/noarch::tabulate==0.8.9=pyhd8ed1ab_0
- conda-forge/linux-64::jedi==0.18.1=py39hf3d152e_1
- conda-forge/noarch::pygments==2.12.0=pyhd8ed1ab_0
- conda-forge/linux-64::utfcpp==3.2.1=ha770c72_0
- black
- conda-forge/noarch::ptyprocess==0.7.0=pyhd3deb0d_0
- conda-forge/linux-64::zeromq==4.3.4=h9c3ff4c_1
- krb5==1.19.3
- conda-forge/linux-64::libpciaccess==0.16=h516909a_0
- conda-forge/linux-64::xz==5.2.5=h516909a_1
- conda-forge/linux-64::tornado==6.1=py39hb9d737c_3
- conda-forge/linux-64::llvm-openmp==14.0.4=he0ac6c6_0
- conda-forge/linux-64::mpfr==4.1.0=h9202a9a_1
- conda-forge/linux-64::pillow==9.1.1=py39hae2aec6_0
- sigopt
- ipykernel
- e3fp
- bokeh
- selenium
- seaborn
- tqdm