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Added tolerances to the config file

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This commit is contained in:
Trung Nguyen
2024-01-29 15:25:52 -06:00
parent c60d439fb7
commit ba4174f474
2 changed files with 94 additions and 32 deletions
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25
tools/regression-tests/config.yaml
View File

@ -4,7 +4,24 @@
args: "-cite none -sc none"
mpiexec: "mpirun"
mpiexec_numproc_flag: "-n"
accelerator_supported:
- omp
accelerator_packages:
omp
tolerance:
PotEng:
abs: 1e-4
rel: 1e-7
TotEng:
abs: 1e-4
rel: 1e-7
Press:
abs: 1e-4
rel: 1e-7
Temp:
abs: 1e-4
rel: 1e-7
E_vdwl:
abs: 1e-3
rel: 1e-7
nugget: 1.0
epsilon: 1e-16

101
tools/regression-tests/run_tests.py
View File

@ -40,6 +40,7 @@ Original plan: using the LAMMPS Python module
import os
import sys
import re, yaml
import numpy as np
import subprocess
import sys
@ -97,7 +98,7 @@ def extract_thermo(yamlFileName):
'''
return the list of installed packages
'''
def get_installed_packages(lmp_binary):
def get_lammps_build_configuration(lmp_binary):
cmd_str = lmp_binary + " -h"
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
output = p.stdout.split('\n')
@ -111,8 +112,14 @@ def get_installed_packages(lmp_binary):
if reading == True and row > n:
packages = l.strip()
break
if "OS:" in l:
OS = l
if "Git info" in l:
GitInfo = l
row += 1
return packages.split(" ")
return packages.split(" "), OS, GitInfo
'''
launch LAMMPS using the configuration defined in the dictionary config with an input file
@ -161,9 +168,12 @@ def has_markers(input):
return False
'''
Iterate over a list of input files
Iterate over a list of input files using the testing configuration
'''
def iterate(input_list, removeAnnotatedInput=False):
def iterate(input_list, config, removeAnnotatedInput=False):
EPSILON = np.float64(config['epsilon'])
nugget = float(config['nugget'])
num_tests = len(input_list)
test_id = 0
# iterative over the input scripts
@ -206,8 +216,8 @@ def iterate(input_list, removeAnnotatedInput=False):
num_runs = len(thermo)
if num_runs == 0:
print(f"Failed with {input_test}\n")
continue
print(f"Failed with {input_test}\n")
continue
print(f"Number of runs: {num_runs}")
@ -215,27 +225,58 @@ def iterate(input_list, removeAnnotatedInput=False):
thermo_ref_file = 'thermo.' + input + '.yaml'
file_exist = os.path.isfile(thermo_ref_file)
if file_exist == True:
thermo_ref = extract_thermo(thermo_ref_file)
# comparing output vs reference values
width = 20
print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Absolute Diff.".center(width))
irun = 0
num_fields = len(thermo[irun]['keywords'])
thermo_ref = extract_thermo(thermo_ref_file)
# comparing output vs reference values
width = 20
print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width))
irun = 0
num_fields = len(thermo[irun]['keywords'])
# get the total number of the thermo output lines
nthermo_steps = len(thermo[irun]['data'])
# get the output at thelast timestep
thermo_step = nthermo_steps - 1
print(f"nthermo_steps = {nthermo_steps}")
num_abs_failed = 0
num_rel_failed = 0
for i in range(num_fields):
quantity = thermo[0]['keywords'][i]
val = thermo[irun]['data'][thermo_step][i]
ref = thermo_ref[irun]['data'][thermo_step][i]
abs_diff = abs(float(val) - float(ref))
# get the total number of the thermo output lines
nthermo_steps = len(thermo[irun]['data'])
# get the output at thelast timestep
thermo_step = nthermo_steps - 1
print(f"nthermo_steps = {nthermo_steps}")
for i in range(num_fields):
val = thermo[irun]['data'][thermo_step][i]
ref = thermo_ref[irun]['data'][thermo_step][i]
diff = abs(float(val) - float(ref))
print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}")
print("-"*(4*width+3))
if abs(float(ref)) > EPSILON:
rel_diff = abs(float(val) - float(ref))/abs(float(ref))
else:
rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget)
abs_diff_check = "PASSED"
rel_diff_check = "PASSED"
if quantity in config['tolerance']:
if abs_diff > float(config['tolerance'][quantity]['abs']):
abs_diff_check = "FAILED"
num_abs_failed = num_abs_failed + 1
if rel_diff > float(config['tolerance'][quantity]['rel']):
rel_diff_check = "FAILED"
num_rel_failed = num_rel_failed + 1
else:
abs_diff_check = "N/A"
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)}")
if num_abs_failed > 0:
print(f"{num_abs_failed} abs checks failed")
elif num_rel_failed > 0:
print(f"{num_rel_failed} rel checks failed")
else:
print("All checks passed. (N/A means tolerance not defined in the config file.)")
else:
print(f"SKIPPED: {thermo_ref_file} does not exist")
print("-"*(5*width+4))
test_id = test_id + 1
# remove the annotated input script
@ -272,7 +313,7 @@ if __name__ == "__main__":
# read in the configuration of the tests
with open(configFileName, 'r') as f:
config = yaml.load(f, Loader=Loader)
print(f"Using configuration {configFileName}: {config}")
print(f"Using the testing configuration defined in {configFileName}")
# check if lmp_binary is specified in the config yaml
if lmp_binary == "":
@ -282,9 +323,12 @@ if __name__ == "__main__":
else:
lmp_binary = config['lmp_binary']
packages = get_installed_packages(lmp_binary)
packages, OS, GitInfo = get_lammps_build_configuration(lmp_binary)
print(OS)
print(GitInfo)
print(f"List of installed packages: {packages}")
# Using inplace input scripts
example_subfolders = []
@ -335,5 +379,6 @@ if __name__ == "__main__":
else:
# or using the input scripts in the working directory
input_list=['in.lj', 'in.rhodo', 'in.eam']
iterate(input_list)
#input_list=['in.lj', 'in.rhodo', 'in.eam']
input_list=['in.lj']
iterate(input_list, config)