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Allowed to specify tolerances for individual input scripts, overriding the global values

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This commit is contained in:
Trung Nguyen
2024-07-05 09:37:06 -05:00
parent a4892da145
commit 4746fe74ed
2 changed files with 29 additions and 5 deletions
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10
tools/regression-tests/config.yaml
View File

@ -20,5 +20,15 @@
E_vdwl: E_vdwl:
abs: 1e-3 abs: 1e-3
rel: 1e-7 rel: 1e-7
overrides:
in.rigid.tnr:
Temp:
abs: 1e-3
rel: 1e-5
Press:
abs: 1e-2
rel: 1e-4
nugget: 1.0 nugget: 1.0
epsilon: 1e-16 epsilon: 1e-16

24
tools/regression-tests/run_tests.py
View File

@ -353,7 +353,13 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
if verbose == True: if verbose == True:
print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width))
# arbitrary for now, can iterate through all num_runs # check if overrides for this input scipt is specified
overrides = {}
if 'overrides' in config:
if input_test in config['overrides']:
overrides = config['overrides'][input_test]
# iterate through all num_runs
num_abs_failed = 0 num_abs_failed = 0
num_rel_failed = 0 num_rel_failed = 0
@ -386,9 +392,17 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
abs_diff_check = "PASSED" abs_diff_check = "PASSED"
rel_diff_check = "PASSED" rel_diff_check = "PASSED"
if quantity in config['tolerance']: if quantity in config['tolerance'] or quantity in overrides:
abs_tol = float(config['tolerance'][quantity]['abs'])
rel_tol = float(config['tolerance'][quantity]['rel']) if quantity in config['tolerance']:
abs_tol = float(config['tolerance'][quantity]['abs'])
rel_tol = float(config['tolerance'][quantity]['rel'])
# overrides the global tolerance values if specified
if quantity in overrides:
abs_tol = float(overrides[quantity]['abs'])
rel_tol = float(overrides[quantity]['rel'])
num_checks = num_checks + 2 num_checks = num_checks + 2
if abs_diff > abs_tol: if abs_diff > abs_tol:
abs_diff_check = "FAILED" abs_diff_check = "FAILED"
@ -403,7 +417,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
else: else:
# N/A means that tolerances are not defined in the config file # N/A means that tolerances are not defined in the config file
abs_diff_check = "N/A" abs_diff_check = "N/A"
rel_diff_check = "N/A" rel_diff_check = "N/A"
if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A":
print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}")