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testing workflow with pip-minimal env
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,60 +1,176 @@ | ||
| name: qstack | ||
| name: qstack11minimal | ||
| channels: | ||
| - conda-forge | ||
| - defaults | ||
| dependencies: | ||
| - _libgcc_mutex=0.1=conda_forge | ||
| - _openmp_mutex=4.5=2_gnu | ||
| - alsa-lib=1.2.13=hb9d3cd8_0 | ||
| - blas=1.0=openblas | ||
| - brotli=1.0.9=h5eee18b_8 | ||
| - brotli-bin=1.0.9=h5eee18b_8 | ||
| - brotli-python=1.0.9=py311h6a678d5_8 | ||
| - bzip2=1.0.8=h4bc722e_7 | ||
| - c-ares=1.34.4=hb9d3cd8_0 | ||
| - ca-certificates=2024.12.14=hbcca054_0 | ||
| - cached-property=1.5.2=py_0 | ||
| - cairo=1.18.2=h3394656_1 | ||
| - charset-normalizer=3.3.2=pyhd3eb1b0_0 | ||
| - colorama=0.4.6=py311h06a4308_0 | ||
| - contourpy=1.3.1=py311hdb19cb5_0 | ||
| - cycler=0.12.1=pyhd8ed1ab_1 | ||
| - cyrus-sasl=2.1.27=h54b06d7_7 | ||
| - dbus=1.13.18=hb2f20db_0 | ||
| - double-conversion=3.3.0=h59595ed_0 | ||
| - expat=2.6.4=h6a678d5_0 | ||
| - font-ttf-dejavu-sans-mono=2.37=hd3eb1b0_0 | ||
| - font-ttf-inconsolata=2.001=hcb22688_0 | ||
| - font-ttf-source-code-pro=2.030=hd3eb1b0_0 | ||
| - font-ttf-ubuntu=0.83=h8b1ccd4_0 | ||
| - fontconfig=2.15.0=h7e30c49_1 | ||
| - fonts-anaconda=1=h8fa9717_0 | ||
| - fonts-conda-ecosystem=1=hd3eb1b0_0 | ||
| - fonttools=4.55.3=py311h2dc5d0c_0 | ||
| - freetype=2.12.1=h267a509_2 | ||
| - glib=2.82.2=h44428e9_0 | ||
| - glib-tools=2.82.2=h4833e2c_0 | ||
| - graphite2=1.3.14=h295c915_1 | ||
| - h5py=3.11.0=nompi_py311hb639ac4_103 | ||
| - harfbuzz=9.0.0=hda332d3_1 | ||
| - hdf5=1.14.3=nompi_h2d575fe_108 | ||
| - icu=75.1=he02047a_0 | ||
| - idna=3.7=py311h06a4308_0 | ||
| - iniconfig=1.1.1=pyhd3eb1b0_0 | ||
| - joblib=1.4.2=py311h06a4308_0 | ||
| - kiwisolver=1.4.7=py311hd18a35c_0 | ||
| - krb5=1.21.3=h143b758_0 | ||
| - lcms2=2.16=hb7c19ff_0 | ||
| - ld_impl_linux-64=2.43=h712a8e2_2 | ||
| - lerc=4.0.0=h6a678d5_0 | ||
| - libaec=1.1.3=h6a678d5_0 | ||
| - libbrotlicommon=1.0.9=h5eee18b_8 | ||
| - libbrotlidec=1.0.9=h5eee18b_8 | ||
| - libbrotlienc=1.0.9=h5eee18b_8 | ||
| - libclang-cpp19.1=19.1.6=default_hb5137d0_0 | ||
| - libclang13=19.1.6=default_h9c6a7e4_0 | ||
| - libcups=2.3.3=h4637d8d_4 | ||
| - libcurl=8.11.1=h332b0f4_0 | ||
| - libdeflate=1.23=h4ddbbb0_0 | ||
| - libdrm=2.4.124=hb9d3cd8_0 | ||
| - libedit=3.1.20230828=h5eee18b_0 | ||
| - libegl=1.7.0=ha4b6fd6_2 | ||
| - libev=4.33=h7f8727e_1 | ||
| - libexpat=2.6.4=h5888daf_0 | ||
| - libffi=3.4.2=h7f98852_5 | ||
| - libgcc=14.2.0=h77fa898_1 | ||
| - libgcc-ng=14.2.0=h69a702a_1 | ||
| - libgfortran=14.2.0=h69a702a_1 | ||
| - libgfortran-ng=14.2.0=h69a702a_1 | ||
| - libgfortran5=14.2.0=hd5240d6_1 | ||
| - libgl=1.7.0=ha4b6fd6_2 | ||
| - libglib=2.82.2=h2ff4ddf_0 | ||
| - libglvnd=1.7.0=ha4b6fd6_2 | ||
| - libglx=1.7.0=ha4b6fd6_2 | ||
| - libgomp=14.2.0=h77fa898_1 | ||
| - libiconv=1.17=hd590300_2 | ||
| - libjpeg-turbo=3.0.3=h5eee18b_0 | ||
| - libllvm19=19.1.6=ha7bfdaf_0 | ||
| - liblzma=5.6.3=hb9d3cd8_1 | ||
| - libnghttp2=1.64.0=h161d5f1_0 | ||
| - libnsl=2.0.1=hd590300_0 | ||
| - libntlm=1.6=h7f8727e_0 | ||
| - libopenblas=0.3.21=h043d6bf_0 | ||
| - libopengl=1.7.0=ha4b6fd6_2 | ||
| - libpciaccess=0.18=hd590300_0 | ||
| - libpng=1.6.44=hadc24fc_0 | ||
| - libpq=17.2=h3b95a9b_1 | ||
| - libsqlite=3.47.2=hee588c1_0 | ||
| - libssh2=1.11.1=hf672d98_0 | ||
| - libstdcxx=14.2.0=hc0a3c3a_1 | ||
| - libstdcxx-ng=14.2.0=h4852527_1 | ||
| - libtiff=4.7.0=hd9ff511_3 | ||
| - libuuid=2.38.1=h0b41bf4_0 | ||
| - libwebp-base=1.4.0=hd590300_0 | ||
| - libxcb=1.17.0=h8a09558_0 | ||
| - libxcrypt=4.4.36=hd590300_1 | ||
| - libxkbcommon=1.7.0=h2c5496b_1 | ||
| - libxml2=2.13.5=h8d12d68_1 | ||
| - libxslt=1.1.41=h097e994_0 | ||
| - libzlib=1.3.1=hb9d3cd8_2 | ||
| - matplotlib=3.10.0=py311h38be061_0 | ||
| - matplotlib-base=3.10.0=py311h2b939e6_0 | ||
| - munkres=1.1.4=py_0 | ||
| - mysql-common=9.0.1=h266115a_3 | ||
| - mysql-libs=9.0.1=he0572af_3 | ||
| - ncurses=6.5=he02047a_1 | ||
| - numpy=1.23.5=py311h5585df3_0 | ||
| - numpy-base=1.23.5=py311hc9e7d78_0 | ||
| - openjpeg=2.5.2=he7f1fd0_0 | ||
| - openldap=2.6.9=he970967_0 | ||
| - openssl=3.4.0=hb9d3cd8_0 | ||
| - pcre2=10.44=hba22ea6_2 | ||
| - pillow=11.0.0=py311h49e9ac3_0 | ||
| - pip=24.3.1=pyh8b19718_2 | ||
| - pixman=0.44.2=h29eaf8c_0 | ||
| - platformdirs=3.10.0=py311h06a4308_0 | ||
| - pluggy=1.0.0=py311h06a4308_1 | ||
| - pooch=1.8.2=py311h06a4308_0 | ||
| - pthread-stubs=0.3=h0ce48e5_1 | ||
| - py=1.11.0=pyhd3eb1b0_0 | ||
| - pyparsing=3.0.6=pyhd8ed1ab_0 | ||
| - pyside6=6.8.1=py311h9053184_0 | ||
| - pysocks=1.7.1=py311h06a4308_0 | ||
| - python=3.11.11=h9e4cc4f_1_cpython | ||
| - python-dateutil=2.9.0.post0=py311h06a4308_1 | ||
| - python_abi=3.11=5_cp311 | ||
| - qhull=2020.2=hdb19cb5_2 | ||
| - qt6-main=6.8.1=h9d28a51_0 | ||
| - readline=8.2=h8228510_1 | ||
| - requests=2.32.3=py311h06a4308_1 | ||
| - scikit-learn=1.5.0=py311he08f58d_1 | ||
| - setuptools=75.6.0=pyhff2d567_1 | ||
| - six=1.17.0=pyhd8ed1ab_0 | ||
| - threadpoolctl=3.5.0=py311h92b7b1e_0 | ||
| - tk=8.6.13=noxft_h4845f30_101 | ||
| - toml=0.10.2=pyhd3eb1b0_0 | ||
| - tornado=6.4.2=py311h5eee18b_0 | ||
| - tqdm=4.66.0=pyhd8ed1ab_0 | ||
| - tzdata=2024b=hc8b5060_0 | ||
| - unicodedata2=15.1.0=py311h5eee18b_0 | ||
| - urllib3=2.2.3=py311h06a4308_0 | ||
| - wayland=1.23.1=h3e06ad9_0 | ||
| - wheel=0.45.1=pyhd8ed1ab_1 | ||
| - xcb-util=0.4.1=hb711507_2 | ||
| - xcb-util-cursor=0.1.5=hb9d3cd8_0 | ||
| - xcb-util-image=0.4.0=hb711507_2 | ||
| - xcb-util-keysyms=0.4.1=hb711507_0 | ||
| - xcb-util-renderutil=0.3.10=hb711507_0 | ||
| - xcb-util-wm=0.4.2=hb711507_0 | ||
| - xkeyboard-config=2.43=hb9d3cd8_0 | ||
| - xorg-libice=1.1.2=hb9d3cd8_0 | ||
| - xorg-libsm=1.2.5=he73a12e_0 | ||
| - xorg-libx11=1.8.10=h4f16b4b_1 | ||
| - xorg-libxau=1.0.12=hb9d3cd8_0 | ||
| - xorg-libxcomposite=0.4.6=hb9d3cd8_2 | ||
| - xorg-libxcursor=1.2.3=hb9d3cd8_0 | ||
| - xorg-libxdamage=1.1.6=hb9d3cd8_0 | ||
| - xorg-libxdmcp=1.1.5=hb9d3cd8_0 | ||
| - xorg-libxext=1.3.6=hb9d3cd8_0 | ||
| - xorg-libxfixes=6.0.1=hb9d3cd8_0 | ||
| - xorg-libxi=1.8.2=hb9d3cd8_0 | ||
| - xorg-libxrandr=1.5.4=hb9d3cd8_0 | ||
| - xorg-libxrender=0.9.12=hb9d3cd8_0 | ||
| - xorg-libxtst=1.2.5=hb9d3cd8_3 | ||
| - xorg-libxxf86vm=1.1.6=hb9d3cd8_0 | ||
| - zstd=1.5.6=ha6fb4c9_0 | ||
| - pip: | ||
| - ase==3.22.0 | ||
| - attrs==21.4.0 | ||
| - git+https://github.com/lcmd-epfl/cell2mol.git | ||
| - certifi==2021.10.8 | ||
| - contourpy==1.3.1 | ||
| - cycler==0.12.1 | ||
| - fonttools==4.55.3 | ||
| - h5py==3.11.0 | ||
| - iniconfig==1.1.1 | ||
| - joblib==1.4.2 | ||
| - kiwisolver==1.4.7 | ||
| - matplotlib==3.10.0 | ||
| - metatensor-core==0.1.8 | ||
| - numpy==1.23.5 | ||
| - packaging==21.3 | ||
| - pillow==11.0.0 | ||
| - pluggy==1.0.0 | ||
| - py==1.11.0 | ||
| - pyparsing==3.0.6 | ||
| - pyscf==2.2.0 | ||
| - pytest==6.2.5 | ||
| - python-dateutil==2.9.0.post0 | ||
| - qstack/qstack-qml | ||
| - scikit-learn==1.5.0 | ||
| - scipy==1.10.0 | ||
| - six==1.17.0 | ||
| - threadpoolctl==3.5.0 | ||
| - toml==0.10.2 | ||
| - tqdm==4.66.0 | ||
| - packaging==21.3 |