Release v6.1.2 #122
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name: cint pipeline | |
on: | |
- push | |
jobs: | |
build: | |
runs-on: ${{ matrix.os }} | |
strategy: | |
matrix: | |
os: [macos-latest, ubuntu-20.04] | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Set up Python 3.7 | |
uses: actions/setup-python@v2 | |
with: | |
python-version: 3.7 | |
- name: Compile | |
run: | | |
env | |
cmake -DWITH_RANGE_COULOMB=1 -DWITH_COULOMB_ERF=1 -DWITH_F12=1 -Bbuild -DKEEP_GOING=1 . | |
cmake --build build | |
pip install numpy mpmath pyscf | |
- name: Test for rys-roots | |
if: startsWith(matrix.os, 'ubuntu') | |
run: | | |
cd ${{ github.workspace }}/tests | |
python test_rys_roots.py | |
- name: Unittest | |
if: startsWith(matrix.os, 'ubuntu') | |
run: | | |
cd ${{ github.workspace }}/tests | |
for i in test_cint.py test_3c2e.py test_int2e.py; do | |
echo $i | |
curl -O https://raw.githubusercontent.com/sunqm/libcint/master/testsuite/$i | |
python $i --quick | |
done | |
for i in test_c2s.py test_int1e_grids.py test_int1e.py test_int2c2e.py test_int3c1e.py; do | |
echo $i | |
curl -O https://raw.githubusercontent.com/sunqm/libcint/master/testsuite/$i | |
python $i | |
done |