update workflows and environments

.github/workflows/python-package-conda-cache.yml

@@ -36,13 +36,11 @@ jobs:
     steps:
       - uses: actions/checkout@v2
 
-      - name: Setup Mambaforge
+      - name: Setup Miniforge
         uses: conda-incubator/setup-miniconda@v2
         with:
-            miniforge-variant: Mambaforge
             miniforge-version: latest
             activate-environment: my-env
-            use-mamba: true
 
       - name: Set cache date
         run: echo "DATE=$(date +'%Y%m%d')" >> $GITHUB_ENV
@@ -54,7 +52,7 @@ jobs:
         id: cache
 
       - name: Update environment
-        run: mamba env update -n my-env -f environment.yml
+        run: conda env update -n my-env -f environment.yml
         if: steps.cache.outputs.cache-hit != 'true'
 
       - name: Run tests

environment-minimal.yml

@@ -0,0 +1,24 @@
+name: qstack-min
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - python=3.11.11
+  - pip=24.3.1
+  - h5py=3.11.0
+  - iniconfig=1.1.1
+  - libcblas=3.9.0
+  - liblapack=3.9.0
+  - matplotlib=3.10.0
+  - pooch=1.8.2
+  - py=1.11.0
+  - scikit-learn=1.5.0
+  - toml=0.10.2
+  - pip:
+      - git+https://github.com/lcmd-epfl/cell2mol.git
+      - qstack/qstack-qml
+      - metatensor-core==0.1.8
+      - pyscf==2.2.0
+      - pytest==6.2.5
+      - scipy==1.10.0
+

environment-pipminimal.yml

@@ -0,0 +1,176 @@
+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
+      - metatensor-core==0.1.8
+      - pyscf==2.2.0
+      - pytest==6.2.5
+      - qstack/qstack-qml
+      - scipy==1.10.0
+      - packaging==21.3