Only printed out all the quantities being checked with verbose on
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@ -316,22 +316,26 @@ def iterate(input_list, config, removeAnnotatedInput=False):
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print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally:")
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print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally:")
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continue
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continue
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print(f"Comparing thermo output from log.lammps with the reference log {thermo_ref_file}")
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print(f"Comparing thermo output from log.lammps with the reference log file {thermo_ref_file}")
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if num_runs != num_runs_ref:
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if num_runs != num_runs_ref:
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print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})")
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print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})")
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continue
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continue
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# comparing output vs reference values
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# comparing output vs reference values
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width = 20
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width = 20
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print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width))
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if verbose == True:
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print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width))
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# arbitrary for now, can iterate through all num_runs
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irun = 0
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irun = 0
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num_fields = len(thermo[irun]['keywords'])
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num_fields = len(thermo[irun]['keywords'])
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# get the total number of the thermo output lines
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# get the total number of the thermo output lines
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nthermo_steps = len(thermo[irun]['data'])
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nthermo_steps = len(thermo[irun]['data'])
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# get the output at the last timestep
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# get the output at the last timestep
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thermo_step = nthermo_steps - 1
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thermo_step = nthermo_steps - 1
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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_abs_output = []
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@ -369,7 +373,8 @@ def iterate(input_list, config, removeAnnotatedInput=False):
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abs_diff_check = "N/A"
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abs_diff_check = "N/A"
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rel_diff_check = "N/A"
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rel_diff_check = "N/A"
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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)}")
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if verbose == True:
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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)}")
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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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@ -380,7 +385,9 @@ def iterate(input_list, config, removeAnnotatedInput=False):
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for i in failed_rel_output:
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for i in failed_rel_output:
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print(f"- {i}")
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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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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.")
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if verbose == True:
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print(" N/A means that tolerances are 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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print("-"*(5*width+4))
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print("-"*(5*width+4))
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@ -414,7 +421,7 @@ if __name__ == "__main__":
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parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders")
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parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders")
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parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False,
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parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False,
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help="Generating reference data")
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help="Generating reference data")
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parser.add_argument("--verbose",dest="verbose", action='store_true', default=True,
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parser.add_argument("--verbose",dest="verbose", action='store_true', default=False,
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help="Verbose output")
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help="Verbose output")
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args = parser.parse_args()
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args = parser.parse_args()
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