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Atomic Simulation Environment (ASE) Plugin Test

Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2 (Useful Information for output format update of H(R), S(R) and other matrices that based on NAO basis set) #505

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Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2 (Useful Information for output format update of H(R), S(R) and other matrices that based on NAO basis set)

Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2 (Useful Information for output format update of H(R), S(R) and other matrices that based on NAO basis set) #505

Workflow file for this run

.github/workflows/ase_plugin_test.yml at dbbbd0b
name: Atomic Simulation Environment (ASE) Plugin Test
on:
pull_request:
jobs:
test:
name: abacuslite
runs-on: ubuntu-latest
container:
image: ghcr.io/deepmodeling/abacus-gnu
steps:
- name: Checkout code
uses: actions/checkout@v6
- name: Set up Miniconda
uses: conda-incubator/setup-miniconda@v3
with:
miniconda-version: 'latest'
activate-environment: abacuslite
python-version: '3.10'
- name: Install dependencies
shell: bash -l {0}
run: |
conda install -y pip
pip install numpy scipy matplotlib
- name: Install abacuslite
shell: bash -l {0}
run: |
cd interfaces/ASE_interface
pip install .
- name: Configure & Build ABACUS (GNU)
run: |
git config --global --add safe.directory `pwd`
export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
rm -rf build
cmake -B build
cmake --build build -j2
- name: Install and Soft Link ABACUS
run: |
cmake --install build
if [ -f /usr/local/bin/abacus_2p ]; then
ln -sf /usr/local/bin/abacus_2p /usr/local/bin/abacus
fi
- name: Run unit tests
shell: bash -l {0}
run: |
cd interfaces/ASE_interface/abacuslite
chmod +x xtest.sh
./xtest.sh
- name: Run integration tests
shell: bash -l {0}
run: |
cd interfaces/ASE_interface/tests
chmod +x xtest.sh
./xtest.sh