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testing workflow with pip-minimal env
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YAY-C committed Dec 20, 2024
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219 changes: 171 additions & 48 deletions environment.yml
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name: qstack
name: qstack11minimal
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=4.5=1_gnu
- blas=1.0=mkl
- ca-certificates=2021.10.26=h06a4308_2
- certifi=2021.10.8=py39h06a4308_0
- intel-openmp=2021.4.0=h06a4308_3561
- ld_impl_linux-64=2.35.1=h7274673_9
- libffi=3.3=he6710b0_2
- libgcc-ng=9.3.0=h5101ec6_17
- libgomp=9.3.0=h5101ec6_17
- libstdcxx-ng=9.3.0=hd4cf53a_17
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py39h7f8727e_0
- mkl_fft=1.3.1=py39hd3c417c_0
- mkl_random=1.2.2=py39h51133e4_0
- ncurses=6.3=h7f8727e_2
- numpy=1.21.2=py39h20f2e39_0
- numpy-base=1.21.2=py39h79a1101_0
- openssl=1.1.1l=h7f8727e_0
- pip=22.3
- python=3.9.7=h12debd9_1
- readline=8.1=h27cfd23_0
- setuptools=58.0.4=py39h06a4308_0
- six=1.16.0=pyhd3eb1b0_0
- sqlite=3.37.0=hc218d9a_0
- tk=8.6.11=h1ccaba5_0
- tzdata=2021e=hda174b7_0
- wheel=0.37.0=pyhd3eb1b0_1
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h7f8727e_4
- scikit-learn
- _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:
- attrs==21.4.0
- h5py==3.6.0
- iniconfig==1.1.1
- packaging==21.3
- pluggy==1.0.0
- py==1.11.0
- pyparsing==3.0.6
- pyscf==2.0.1
- pytest==6.2.5
- scipy==1.7.3
- toml==0.10.2
- ase==3.22
- tqdm==4.66
- metatensor-core==0.1.8
- git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2
- qstack/qstack-qml
- ase==3.22.0
- attrs==21.4.0
- git+https://github.com/lcmd-epfl/cell2mol.git
- certifi==2021.10.8
- metatensor-core==0.1.8
- pyscf==2.2.0
- pytest==6.2.5
- qstack/qstack-qml
- scipy==1.10.0
- packaging==21.3

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