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Release 6.0.0

Release 6.0.0 #103

Workflow file for this run

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
- name: Test for rys-roots
if: startsWith(matrix.os, 'ubuntu')
run: |
cd ${{ github.workspace }}/tests
pip install numpy mpmath
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; 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_cint4c1e.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