More rigorous check-mos settings

.github/workflows/test.yml

@@ -45,27 +45,25 @@ jobs:
           trexio convert-to -t cartesian -o trexio_pyscf_h2o.h5 trexio_pyscf_h2o_sph.h5
           echo "==  Done conversion  =="
           echo "=== Check TREXIO file converted from GAMESS ==="
-          trexio check-mos -n 50 trexio_gamess.h5 > mos-res
+          trexio check-mos -n 100 trexio_gamess.h5 > mos-res
           grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
-          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0'
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.01'
           echo "=== Check TREXIO file converted from PySCF ==="
-          trexio check-mos -n 50 trexio_pyscf_h2o.h5 > mos-res
+          trexio check-mos -n 100 trexio_pyscf_h2o.h5 > mos-res
           grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
-          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0'
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.01'
           echo "=== Check TREXIO file converted from ORCA ==="
-          trexio check-mos -n 50 trexio_orca_h2o.h5 > mos-res
+          trexio check-mos -n 100 trexio_orca_h2o.h5 > mos-res
           grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
-          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0'
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.01'
           # benchmark helper converters
           trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5
           echo "=== Check normalization in spherical file ==="
           trexio check-mos -n 100 data/methane_sphe.hdf5  > mos-res
-          cat mos-res
           grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
           python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.01'
           echo "=== Check normalization after transformation into cartesian file ==="
           trexio convert-to -t cartesian data/methane_sphe.hdf5 -o methane_cart.hdf5
           trexio check-mos -n 100 methane_cart.hdf5  > mos-res
-          cat mos-res
           grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
           python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.01'