diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 06f4524..8d2790f 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -59,7 +59,9 @@ jobs: # benchmark helper converters trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5 echo "=== Check normalization in spherical file ===" - E=$(trexio check-mos methane_sphe.hdf5 | tail -1 |cut -d ':' -f 2 | xargs) ; echo "if ($E > 0.01): exit(1)" | python3 # Exit code is 0 if = delta_ij, and 1 otherwise + trexio check-mos methane_sphe.hdf5 | tail -1 |cut -d ':' -f 2 > 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 methane_sphe.hdf5 -o methane_cart.hdf5 - E=$(trexio check-mos methane_cart.hdf5 | tail -1 |cut -d ':' -f 2 | xargs) ; echo "if ($E > 0.01): exit(1)" | python3 # Exit code is 0 if = delta_ij, and 1 otherwise + trexio check-mos methane_cart.hdf5 | tail -1 |cut -d ':' -f 2 > error-res + python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.01'