Improved failed test info
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@ -341,6 +341,8 @@ def iterate(input_list, config, removeAnnotatedInput=False):
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#print(f"nthermo_steps = {nthermo_steps}")
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#print(f"nthermo_steps = {nthermo_steps}")
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num_abs_failed = 0
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num_abs_failed = 0
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num_rel_failed = 0
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num_rel_failed = 0
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failed_abs_output = []
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failed_rel_output = []
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for i in range(num_fields):
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for i in range(num_fields):
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quantity = thermo[0]['keywords'][i]
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quantity = thermo[0]['keywords'][i]
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@ -360,10 +362,14 @@ def iterate(input_list, config, removeAnnotatedInput=False):
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abs_tol = float(config['tolerance'][quantity]['abs'])
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abs_tol = float(config['tolerance'][quantity]['abs'])
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rel_tol = float(config['tolerance'][quantity]['rel'])
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rel_tol = float(config['tolerance'][quantity]['rel'])
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if abs_diff > abs_tol:
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if abs_diff > abs_tol:
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abs_diff_check = f"actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})"
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abs_diff_check = "FAILED"
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reason = f"{quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})"
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failed_abs_output.append(f"{reason}")
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num_abs_failed = num_abs_failed + 1
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num_abs_failed = num_abs_failed + 1
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if rel_diff > rel_tol:
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if rel_diff > rel_tol:
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rel_diff_check = f"actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})"
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rel_diff_check = "FAILED"
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reason = f"{quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})"
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failed_rel_output.append(f"{reason}")
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num_rel_failed = num_rel_failed + 1
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num_rel_failed = num_rel_failed + 1
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else:
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else:
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@ -374,9 +380,13 @@ def iterate(input_list, config, removeAnnotatedInput=False):
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if num_abs_failed > 0:
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if num_abs_failed > 0:
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print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.")
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print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.")
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elif num_rel_failed > 0:
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for i in failed_abs_output:
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print(f"- {i}")
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if num_rel_failed > 0:
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print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.")
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print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.")
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else:
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for i in failed_rel_output:
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print(f"- {i}")
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if num_abs_failed == 0 and num_rel_failed == 0:
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print("All checks passed. (N/A means tolerance not defined in the config file.)")
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print("All checks passed. (N/A means tolerance not defined in the config file.)")
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num_passed = num_passed + 1
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num_passed = num_passed + 1
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