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Fixed name in CI test
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scemama committed Dec 18, 2024
1 parent 430979f commit 4fd205f
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion .github/workflows/test.yml
Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ jobs:
cat error-res
python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.12'
echo "=== Check TREXIO file converted from GAMESS multistate calculation (State 1 of 2) ==="
trexio check-mos -n 50 multistate_gamess_state_0.h5 > mos-res
trexio check-mos -n 50 multistate_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'
echo "=== Check TREXIO file converted from GAMESS multistate calculation (State 2 of 2) ==="
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