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cleanup: known test fault, codeql #423

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merged 1 commit into from
Aug 14, 2023
Merged

cleanup: known test fault, codeql #423

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27 changes: 21 additions & 6 deletions qcengine/programs/tests/test_ghost.py
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ def test_simple_ghost(driver, program, basis, keywords, hene):

if program == "gamess":
with pytest.raises(qcng.exceptions.InputError) as e:
res = qcng.compute(resi, program, raise_error=True, return_dict=True)
qcng.compute(resi, program, raise_error=True, return_dict=True)
pytest.xfail("no ghosts with gamess")

res = qcng.compute(resi, program, raise_error=True, return_dict=True)
Expand Down Expand Up @@ -291,9 +291,24 @@ def test_atom_labels(qcprog, basis, keywords):
assert compare(nmo, atres.properties.calcinfo_nmo, label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"

scf = -1.656138508
assert compare_values(
scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
), f"scf ene: {atres.properties.scf_total_energy} != {scf}"

scf_alt = -1.705577613 # some versions of NWChem land on this value
mp2 = -1.7926264513
assert compare_values(mp2, atres.return_result, atol=3.0e-6, label="ene"), f"ene: {atres.return_result} != {mp2}"
mp2_alt = -1.870251459939
try:
assert compare_values(
scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
except AssertionError as exc:
if qcprog == "nwchem":
assert compare_values(
scf_alt, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
), f"scf ene: {atres.properties.scf_total_energy} != {scf_alt}"
assert compare_values(
mp2_alt, atres.return_result, atol=3.0e-6, label="ene"
), f"ene: {atres.return_result} != {mp2_alt}"
else:
raise AssertionError from exc
else:
assert compare_values(
mp2, atres.return_result, atol=3.0e-6, label="ene"
), f"ene: {atres.return_result} != {mp2}"
3 changes: 2 additions & 1 deletion qcengine/programs/tests/test_programs.py
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Expand Up @@ -73,7 +73,8 @@ def test_psi4_interactive_task():

assert "Final Energy" in ret.stdout
assert ret.success
assert ret.extras.pop("psiapi_evaluated", False)
is_psiapi_evaluated = ret.extras.pop("psiapi_evaluated", False)
assert is_psiapi_evaluated


@using("psi4_runqcsk")
Expand Down