Lower error threshold

TREX-CoE · Nov 27, 2024 · 814d65c · 814d65c
1 parent fe74577
commit 814d65c
Showing 1 changed file with 6 additions and 3 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -47,15 +47,18 @@ jobs:
           echo "=== Check TREXIO file converted from GAMESS ==="
           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) < 0.01'
+          cat error-res
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.1'
           echo "=== Check TREXIO file converted from PySCF ==="
           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) < 0.01'
+          cat error-res
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.1'
           echo "=== Check TREXIO file converted from ORCA ==="
           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) < 0.01'
+          cat error-res
+          python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.1'
           # benchmark helper converters
           trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5
           echo "=== Check normalization in spherical file ==="