Update the wheels scripts and add benzene data

.github/workflows/build-wheels.yml

@@ -152,7 +152,7 @@ jobs:
         working-directory: python
 
       - name: Install Python dependencies
-        run: pip install --upgrade pip setuptools build delocate
+        run: pip install --upgrade pip setuptools build delocate pytest
 
       - name: Build wheel for a given version of CPython
         run: |
@@ -169,7 +169,7 @@ jobs:
         working-directory: python
 
       - name: Test the wheel
-        run: python test_api.py
+        run: pytest -v test_api.py
         working-directory: python/test
 
       - name: Upload produced wheels as artifacts

python/build_manylinux_wheels.sh

@@ -82,11 +82,14 @@ function build_wheel_for_py()
    # install the produced manylinux wheel in the virtual environment
    python3 -m pip install wheelhouse/trexio-${TR_VERSION}-${CPYTHON}-manylinux*.whl
 
+   # install pytest for testing
+   pip install pytest
    # run test script
-   cd test && python3 test_api.py && cd ..
+   pytest -v test/test_api.py
 
    # cleaning
    rm -rf -- dist/ build/ trexio.egg-info/ 
+   rm -- test_file_py.h5 unsafe_test_file_py.h5
 
    # deactivate the current environment
    deactivate

python/test/benzene_data.py

@@ -0,0 +1,46 @@
+
+# for the nucleus group
+nucleus_num    = 12
+
+point_group    = 'D6h'
+
+nucleus_label  = ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H']
+
+nucleus_charge = [6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.]
+
+nucleus_coord  = [
+[ 0.00000000 ,  1.39250319 ,  0.00000000 ],
+[-1.20594314 ,  0.69625160 ,  0.00000000 ],
+[-1.20594314 , -0.69625160 ,  0.00000000 ],
+[ 0.00000000 , -1.39250319 ,  0.00000000 ],
+[ 1.20594314 , -0.69625160 ,  0.00000000 ],
+[ 1.20594314 ,  0.69625160 ,  0.00000000 ],
+[-2.14171677 ,  1.23652075 ,  0.00000000 ],
+[-2.14171677 , -1.23652075 ,  0.00000000 ],
+[ 0.00000000 , -2.47304151 ,  0.00000000 ],
+[ 2.14171677 , -1.23652075 ,  0.00000000 ],
+[ 2.14171677 ,  1.23652075 ,  0.00000000 ],
+[ 0.00000000 ,  2.47304151 ,  0.00000000 ],
+]
+
+# for the basis_nucleus_index
+basis_shell_num = 24
+nucleus_index   = [i for i in range(basis_shell_num)]
+
+# for sparse AO_INT_2E
+ao_num = 600
+# prepare the sparse data representation
+num_integrals = 100
+indices       = [i for i in range(num_integrals*4)]
+values        = [(3.14 + float(i)) for i in range(num_integrals)]
+
+# for determinants
+mo_num    = 150
+int64_num = int((mo_num - 1)/64 + 1)
+# prepate the CI data
+det_num   = 2000
+dets      = [i for i in range(det_num * int64_num * 2)]
+coeffs    = [float(i/det_num)   for i in range(det_num)]
+coeffs_s2 = [float(i*2/det_num) for i in range(det_num)]
+
+det_test  = [1, 2, 3, 2, 1, 3]