Allowed to skip a list of input scripts as specified in the config file
This commit is contained in:
Trung Nguyen
@ -28,6 +28,11 @@
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
skip:
|
||||
[ in.rigid.poems3,
|
||||
in.rigid.poems4
|
||||
]
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
|
||||
|
||||
@ -20,5 +20,14 @@
|
||||
E_vdwl:
|
||||
abs: 1e-3
|
||||
rel: 1e-7
|
||||
overrides:
|
||||
in.rigid.tnr:
|
||||
Temp:
|
||||
abs: 1e-3
|
||||
rel: 1e-5
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
|
||||
@ -1,5 +1,8 @@
|
||||
#!/usr/bin/env python3
|
||||
'''
|
||||
UPDATE: Feb 8, 2024:
|
||||
pip install numpy pyyaml junit_xml
|
||||
|
||||
UPDATE: July 5, 2024:
|
||||
Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml).
|
||||
Comparing the output thermo with that in the existing log file (with the same nprocs)
|
||||
+ data in the log files are extracted and converted into yaml data structure
|
||||
@ -8,8 +11,7 @@ UPDATE: Feb 8, 2024:
|
||||
+ launch tests with mpirun with multiple procs
|
||||
+ specify what LAMMPS binary version to test (e.g., testing separate builds)
|
||||
+ simplify the build configuration (no need to build the Python module)
|
||||
NOTE: Need to allow to tolerances specified for invidual input scripts,
|
||||
or each config.yaml is for a set of example folders
|
||||
+ specify tolerances for individual quantities for any input script to override the global values
|
||||
|
||||
Example usage:
|
||||
1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level)
|
||||
@ -28,7 +30,8 @@ import fnmatch
|
||||
import subprocess
|
||||
from argparse import ArgumentParser
|
||||
|
||||
# need "pip install pyyaml numpy"
|
||||
import logging
|
||||
# need "pip install numpy pyyaml"
|
||||
import yaml
|
||||
import numpy as np
|
||||
|
||||
@ -145,44 +148,44 @@ def extract_data_to_yaml(inputFileName):
|
||||
return thermo
|
||||
|
||||
'''
|
||||
return the list of installed packages
|
||||
return a tuple of the list of installed packages, OS, GitInfo and compile_flags
|
||||
'''
|
||||
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')
|
||||
packages = ""
|
||||
reading = False
|
||||
row = 0
|
||||
for l in output:
|
||||
if l != "":
|
||||
if l == "Installed packages:":
|
||||
reading = True
|
||||
n = row
|
||||
if "List of individual style options" in l:
|
||||
reading = False
|
||||
if reading == True and row > n:
|
||||
packages += l.strip() + " "
|
||||
cmd_str = lmp_binary + " -h"
|
||||
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
||||
output = p.stdout.split('\n')
|
||||
packages = ""
|
||||
reading = False
|
||||
row = 0
|
||||
for l in output:
|
||||
if l != "":
|
||||
if l == "Installed packages:":
|
||||
reading = True
|
||||
n = row
|
||||
if "List of individual style options" in l:
|
||||
reading = False
|
||||
if reading == True and row > n:
|
||||
packages += l.strip() + " "
|
||||
|
||||
if "OS:" in l:
|
||||
operating_system = l
|
||||
if "Git info" in l:
|
||||
GitInfo = l
|
||||
if "OS:" in l:
|
||||
operating_system = l
|
||||
if "Git info" in l:
|
||||
GitInfo = l
|
||||
|
||||
row += 1
|
||||
row += 1
|
||||
|
||||
packages = packages.strip()
|
||||
packages = packages.strip()
|
||||
|
||||
row = 0
|
||||
compile_flags = ""
|
||||
for l in output:
|
||||
if l != "":
|
||||
if "-DLAMMPS" in l:
|
||||
compile_flags += " " + l.strip()
|
||||
row = 0
|
||||
compile_flags = ""
|
||||
for l in output:
|
||||
if l != "":
|
||||
if "-DLAMMPS" in l:
|
||||
compile_flags += " " + l.strip()
|
||||
|
||||
row += 1
|
||||
row += 1
|
||||
|
||||
return packages.split(" "), operating_system, GitInfo, compile_flags
|
||||
return packages.split(" "), operating_system, GitInfo, compile_flags
|
||||
|
||||
'''
|
||||
launch LAMMPS using the configuration defined in the dictionary config with an input file
|
||||
@ -191,16 +194,16 @@ def get_lammps_build_configuration(lmp_binary):
|
||||
- wrap subprocess with try/catch to handle exceptions
|
||||
'''
|
||||
def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False):
|
||||
cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " "
|
||||
cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args']
|
||||
print(f"Executing: {cmd_str}")
|
||||
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
||||
cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " "
|
||||
cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args']
|
||||
print(f"Executing: {cmd_str}")
|
||||
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
||||
|
||||
#output = p.stdout.split('\n')
|
||||
output = p.stdout
|
||||
# process output to handle failed runs
|
||||
#output = p.stdout.split('\n')
|
||||
output = p.stdout
|
||||
# process output to handle failed runs
|
||||
|
||||
return cmd_str, output
|
||||
return cmd_str, output
|
||||
|
||||
|
||||
'''
|
||||
@ -210,36 +213,36 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False):
|
||||
'''
|
||||
|
||||
def generate_markers(inputFileName, outputFileName):
|
||||
# read in the script
|
||||
with open(inputFileName, 'r') as file:
|
||||
data = file.read()
|
||||
# read in the script
|
||||
with open(inputFileName, 'r') as file:
|
||||
data = file.read()
|
||||
|
||||
lines = data.splitlines()
|
||||
out = []
|
||||
for line in lines:
|
||||
s = line.split()
|
||||
if len(s) > 0:
|
||||
if s[0] == "run":
|
||||
out.append(" #REG:ADD thermo 10")
|
||||
out.append(" #REG:ADD thermo_style yaml")
|
||||
out.append(line)
|
||||
lines = data.splitlines()
|
||||
out = []
|
||||
for line in lines:
|
||||
s = line.split()
|
||||
if len(s) > 0:
|
||||
if s[0] == "run":
|
||||
out.append(" #REG:ADD thermo 10")
|
||||
out.append(" #REG:ADD thermo_style yaml")
|
||||
out.append(line)
|
||||
|
||||
# write data to the new script
|
||||
with open(outputFileName, 'w') as file:
|
||||
for line in out:
|
||||
file.write(line + "\n")
|
||||
# write data to the new script
|
||||
with open(outputFileName, 'w') as file:
|
||||
for line in out:
|
||||
file.write(line + "\n")
|
||||
|
||||
def has_markers(input):
|
||||
with open(input) as f:
|
||||
if '#REG' in f.read():
|
||||
return True
|
||||
return False
|
||||
with open(input) as f:
|
||||
if '#REG' in f.read():
|
||||
return True
|
||||
return False
|
||||
|
||||
'''
|
||||
Iterate over a list of input files using the testing configuration
|
||||
return total number of tests, and the number of tests with failures
|
||||
Iterate over a list of input files using the given lmp_binary, the testing configuration
|
||||
return test results, as a list of TestResult instances
|
||||
'''
|
||||
def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False):
|
||||
EPSILON = np.float64(config['epsilon'])
|
||||
nugget = float(config['nugget'])
|
||||
|
||||
@ -253,6 +256,11 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
# iterate over the input scripts
|
||||
for input in input_list:
|
||||
|
||||
# skip the input file if listed
|
||||
if 'skip' in config:
|
||||
if input in config['skip']:
|
||||
continue
|
||||
|
||||
str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})"
|
||||
|
||||
result = TestResult(name=input, output="", time="", status="passed")
|
||||
@ -335,8 +343,10 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
|
||||
num_runs = len(thermo)
|
||||
if num_runs == 0:
|
||||
print(f"ERROR: Failed with the running with {input_test}. The run terminated with the following output:\n")
|
||||
print(f"{output}")
|
||||
print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n")
|
||||
#print(f"{output}")
|
||||
logger.info(f"The run terminated with the following output:\n")
|
||||
logger.info(f"\n{output}")
|
||||
result.status = "error"
|
||||
results.append(result)
|
||||
continue
|
||||
@ -351,7 +361,8 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
# comparing output vs reference values
|
||||
width = 20
|
||||
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))
|
||||
|
||||
# check if overrides for this input scipt is specified
|
||||
overrides = {}
|
||||
@ -378,64 +389,67 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
|
||||
# iterate over the fields
|
||||
for i in range(num_fields):
|
||||
quantity = thermo[irun]['keywords'][i]
|
||||
quantity = thermo[irun]['keywords'][i]
|
||||
|
||||
val = thermo[irun]['data'][thermo_step][i]
|
||||
ref = thermo_ref[irun]['data'][thermo_step][i]
|
||||
abs_diff = abs(float(val) - float(ref))
|
||||
val = thermo[irun]['data'][thermo_step][i]
|
||||
ref = thermo_ref[irun]['data'][thermo_step][i]
|
||||
abs_diff = abs(float(val) - float(ref))
|
||||
|
||||
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)
|
||||
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"
|
||||
abs_diff_check = "PASSED"
|
||||
rel_diff_check = "PASSED"
|
||||
|
||||
if quantity in config['tolerance'] or quantity in overrides:
|
||||
if quantity in config['tolerance'] or quantity in overrides:
|
||||
|
||||
if quantity in config['tolerance']:
|
||||
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'])
|
||||
# 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
|
||||
if abs_diff > abs_tol:
|
||||
abs_diff_check = "FAILED"
|
||||
reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})"
|
||||
failed_abs_output.append(f"{reason}")
|
||||
num_abs_failed = num_abs_failed + 1
|
||||
if rel_diff > rel_tol:
|
||||
rel_diff_check = "FAILED"
|
||||
reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})"
|
||||
failed_rel_output.append(f"{reason}")
|
||||
num_rel_failed = num_rel_failed + 1
|
||||
else:
|
||||
# N/A means that tolerances are not defined in the config file
|
||||
abs_diff_check = "N/A"
|
||||
rel_diff_check = "N/A"
|
||||
num_checks = num_checks + 2
|
||||
if abs_diff > abs_tol:
|
||||
abs_diff_check = "FAILED"
|
||||
reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})"
|
||||
failed_abs_output.append(f"{reason}")
|
||||
num_abs_failed = num_abs_failed + 1
|
||||
if rel_diff > rel_tol:
|
||||
rel_diff_check = "FAILED"
|
||||
reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})"
|
||||
failed_rel_output.append(f"{reason}")
|
||||
num_rel_failed = num_rel_failed + 1
|
||||
else:
|
||||
# N/A means that tolerances are not defined in the config file
|
||||
abs_diff_check = "N/A"
|
||||
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)}")
|
||||
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)}")
|
||||
|
||||
if num_abs_failed > 0:
|
||||
print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.")
|
||||
result.status = "failed"
|
||||
for i in failed_abs_output:
|
||||
print(f"- {i}")
|
||||
print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.")
|
||||
result.status = "failed"
|
||||
if verbose == True:
|
||||
for i in failed_abs_output:
|
||||
print(f"- {i}")
|
||||
if num_rel_failed > 0:
|
||||
print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.")
|
||||
result.status = "failed"
|
||||
for i in failed_rel_output:
|
||||
print(f"- {i}")
|
||||
print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.")
|
||||
result.status = "failed"
|
||||
if verbose == True:
|
||||
for i in failed_rel_output:
|
||||
print(f"- {i}")
|
||||
if num_abs_failed == 0 and num_rel_failed == 0:
|
||||
print(f"All {num_checks} checks passed.")
|
||||
result.status = "passed"
|
||||
num_passed = num_passed + 1
|
||||
print(f"All {num_checks} checks passed.")
|
||||
result.status = "passed"
|
||||
num_passed = num_passed + 1
|
||||
|
||||
results.append(result)
|
||||
|
||||
@ -444,8 +458,8 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
|
||||
# remove the annotated input script
|
||||
if removeAnnotatedInput == True:
|
||||
cmd_str = "rm " + input_test
|
||||
os.system(cmd_str)
|
||||
cmd_str = "rm " + input_test
|
||||
os.system(cmd_str)
|
||||
|
||||
return num_passed
|
||||
|
||||
@ -455,197 +469,199 @@ def iterate(input_list, config, results, removeAnnotatedInput=False):
|
||||
'''
|
||||
if __name__ == "__main__":
|
||||
|
||||
# default values
|
||||
lmp_binary = ""
|
||||
configFileName = "config.yaml"
|
||||
example_subfolders = []
|
||||
genref = False
|
||||
verbose = False
|
||||
output_file = "output.xml"
|
||||
logger = logging.getLogger(__name__)
|
||||
logging.basicConfig(filename='run.log', level=logging.INFO)
|
||||
|
||||
# parse the arguments
|
||||
parser = ArgumentParser()
|
||||
parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary")
|
||||
parser.add_argument("--config-file", dest="config_file", default="config.yaml",
|
||||
help="Configuration YAML file")
|
||||
parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders")
|
||||
parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False,
|
||||
help="Generating reference data")
|
||||
parser.add_argument("--verbose",dest="verbose", action='store_true', default=False,
|
||||
help="Verbose output")
|
||||
parser.add_argument("--output",dest="output", default="output.xml", help="Output file")
|
||||
# default values
|
||||
lmp_binary = ""
|
||||
configFileName = "config.yaml"
|
||||
example_subfolders = []
|
||||
genref = False
|
||||
verbose = False
|
||||
output_file = "output.xml"
|
||||
|
||||
args = parser.parse_args()
|
||||
# parse the arguments
|
||||
parser = ArgumentParser()
|
||||
parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary")
|
||||
parser.add_argument("--config-file", dest="config_file", default="config.yaml",
|
||||
help="Configuration YAML file")
|
||||
parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders")
|
||||
parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False,
|
||||
help="Generating reference data")
|
||||
parser.add_argument("--verbose",dest="verbose", action='store_true', default=False,
|
||||
help="Verbose output")
|
||||
parser.add_argument("--output",dest="output", default="output.xml", help="Output file")
|
||||
|
||||
lmp_binary = os.path.abspath(args.lmp_binary)
|
||||
configFileName = args.config_file
|
||||
output_file = args.output
|
||||
if args.example_folders != "":
|
||||
example_subfolders = args.example_folders.split(';')
|
||||
print("Example folders:")
|
||||
print(example_subfolders)
|
||||
genref = args.genref
|
||||
verbose = args.verbose
|
||||
args = parser.parse_args()
|
||||
|
||||
# read in the configuration of the tests
|
||||
with open(configFileName, 'r') as f:
|
||||
config = yaml.load(f, Loader=Loader)
|
||||
absolute_path = os.path.abspath(configFileName)
|
||||
print(f"Regression tests with settings defined in {absolute_path}")
|
||||
lmp_binary = os.path.abspath(args.lmp_binary)
|
||||
configFileName = args.config_file
|
||||
output_file = args.output
|
||||
if args.example_folders != "":
|
||||
example_subfolders = args.example_folders.split(';')
|
||||
print("Example folders:")
|
||||
print(example_subfolders)
|
||||
genref = args.genref
|
||||
verbose = args.verbose
|
||||
|
||||
# check if lmp_binary is specified in the config yaml
|
||||
if lmp_binary == "":
|
||||
if config['lmp_binary'] == "":
|
||||
print("Needs a valid LAMMPS binary")
|
||||
quit()
|
||||
else:
|
||||
lmp_binary = os.path.abspath(config['lmp_binary'])
|
||||
# read in the configuration of the tests
|
||||
with open(configFileName, 'r') as f:
|
||||
config = yaml.load(f, Loader=Loader)
|
||||
absolute_path = os.path.abspath(configFileName)
|
||||
print(f"Regression tests with settings defined in {absolute_path}")
|
||||
|
||||
# print out the binary info
|
||||
packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary)
|
||||
print("LAMMPS build info:")
|
||||
print(f"- {operating_system}")
|
||||
print(f"- {GitInfo}")
|
||||
print(f"- Active compile flags: {compile_flags}")
|
||||
print(f"- List of installed packages: {packages}")
|
||||
# check if lmp_binary is specified in the config yaml
|
||||
if lmp_binary == "":
|
||||
if config['lmp_binary'] == "":
|
||||
print("Needs a valid LAMMPS binary")
|
||||
quit()
|
||||
else:
|
||||
lmp_binary = os.path.abspath(config['lmp_binary'])
|
||||
|
||||
# Using in place input scripts
|
||||
inplace_input = True
|
||||
test_cases = []
|
||||
# print out the binary info
|
||||
packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary)
|
||||
print("LAMMPS build info:")
|
||||
print(f"- {operating_system}")
|
||||
print(f"- {GitInfo}")
|
||||
print(f"- Active compile flags: {compile_flags}")
|
||||
print(f"- List of installed packages: {packages}")
|
||||
|
||||
# if the example folders are not specified from the command-line argument -example-folders
|
||||
if len(example_subfolders) == 0:
|
||||
example_subfolders.append("../../examples/melt")
|
||||
example_subfolders.append('../../examples/flow')
|
||||
example_subfolders.append('../../examples/indent')
|
||||
example_subfolders.append('../../examples/shear')
|
||||
example_subfolders.append('../../examples/steinhardt')
|
||||
|
||||
# prd log file parsing issue
|
||||
# neb log file parsing issue
|
||||
# snap log files obsolete?
|
||||
|
||||
# append the example subfolders depending on the installed packages
|
||||
if 'ASPHERE' in packages:
|
||||
#example_subfolders.append('../../examples/ASPHERE/ellipsoid')
|
||||
example_subfolders.append('../../examples/ellipse')
|
||||
|
||||
if 'CORESHELL' in packages:
|
||||
example_subfolders.append('../../examples/coreshell')
|
||||
|
||||
if 'MOLECULE' in packages:
|
||||
example_subfolders.append('../../examples/micelle')
|
||||
# peptide thermo_style as multi
|
||||
#example_subfolders.append('../../examples/peptide')
|
||||
|
||||
if 'GRANULAR' in packages:
|
||||
example_subfolders.append('../../examples/granular')
|
||||
example_subfolders.append('../../examples/pour')
|
||||
|
||||
if 'AMOEBA' in packages:
|
||||
example_subfolders.append('../../examples/amoeba')
|
||||
|
||||
if 'BODY' in packages:
|
||||
example_subfolders.append('../../examples/body')
|
||||
|
||||
if 'BPM' in packages:
|
||||
example_subfolders.append('../../examples/bpm/impact')
|
||||
example_subfolders.append('../../examples/bpm/pour')
|
||||
|
||||
if 'COLLOID' in packages:
|
||||
example_subfolders.append('../../examples/colloid')
|
||||
|
||||
if 'CRACK' in packages:
|
||||
example_subfolders.append('../../examples/crack')
|
||||
|
||||
if 'DIELECTRIC' in packages:
|
||||
example_subfolders.append('../../examples/PACKAGES/dielectric')
|
||||
|
||||
if 'DIPOLE' in packages:
|
||||
example_subfolders.append('../../examples/dipole')
|
||||
|
||||
|
||||
if 'DPD-BASIC' in packages:
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd')
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext')
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd_tstat')
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext_tstat')
|
||||
|
||||
if 'MANYBODY' in packages:
|
||||
example_subfolders.append('../../examples/tersoff')
|
||||
example_subfolders.append('../../examples/vashishta')
|
||||
example_subfolders.append('../../examples/threebody')
|
||||
|
||||
if 'RIGID' in packages:
|
||||
example_subfolders.append('../../examples/rigid')
|
||||
|
||||
if 'SRD' in packages:
|
||||
example_subfolders.append('../../examples/srd')
|
||||
|
||||
all_results = []
|
||||
if inplace_input == True:
|
||||
|
||||
# save current working dir
|
||||
p = subprocess.run("pwd", shell=True, text=True, capture_output=True)
|
||||
pwd = p.stdout.split('\n')[0]
|
||||
pwd = os.path.abspath(pwd)
|
||||
print("Working directory: " + pwd)
|
||||
|
||||
# change dir to a folder under examples/, need to use os.chdir()
|
||||
# TODO: loop through the subfolders under examples/, depending on the installed packages
|
||||
|
||||
total_tests = 0
|
||||
passed_tests = 0
|
||||
|
||||
for directory in example_subfolders:
|
||||
|
||||
p = subprocess.run("pwd", shell=True, text=True, capture_output=True)
|
||||
print("\nEntering " + directory)
|
||||
os.chdir(directory)
|
||||
|
||||
cmd_str = "ls in.*"
|
||||
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
||||
input_list = p.stdout.split('\n')
|
||||
input_list.remove('')
|
||||
|
||||
print(f"List of input scripts: {input_list}")
|
||||
total_tests += len(input_list)
|
||||
|
||||
# iterate through the input scripts
|
||||
results = []
|
||||
num_passed = iterate(input_list, config, results)
|
||||
passed_tests += num_passed
|
||||
|
||||
all_results.extend(results)
|
||||
|
||||
# get back to the working dir
|
||||
os.chdir(pwd)
|
||||
|
||||
else:
|
||||
# or using the input scripts in the working directory -- for debugging purposes
|
||||
input_list=['in.lj', 'in.rhodo', 'in.eam']
|
||||
total_tests = len(input_list)
|
||||
results = []
|
||||
passed_tests = iterate(input_list, config, results)
|
||||
|
||||
print("Summary:")
|
||||
print(f" - {passed_tests} passed / {total_tests} tests")
|
||||
print(f" - Details are given in {output_file}.")
|
||||
|
||||
# generate a JUnit XML file
|
||||
with open(output_file, 'w') as f:
|
||||
# Using in place input scripts
|
||||
inplace_input = True
|
||||
test_cases = []
|
||||
for result in all_results:
|
||||
#print(f"{result.name}: {result.status}")
|
||||
case = TestCase(name=result.name, classname=result.name)
|
||||
if result.status == "failed":
|
||||
case.add_failure_info(message="Actual values did not match expected ones.")
|
||||
if result.status == "skipped":
|
||||
case.add_skipped_info(message="Test was skipped.")
|
||||
if result.status == "error":
|
||||
case.add_skipped_info(message="Test run had errors.")
|
||||
test_cases.append(case)
|
||||
|
||||
current_timestamp = datetime.datetime.now()
|
||||
ts = TestSuite(f"{configFileName}", test_cases, timestamp=current_timestamp)
|
||||
TestSuite.to_file(f, [ts], prettyprint=True)
|
||||
# if the example folders are not specified from the command-line argument -example-folders
|
||||
if len(example_subfolders) == 0:
|
||||
example_subfolders.append("../../examples/melt")
|
||||
example_subfolders.append('../../examples/flow')
|
||||
example_subfolders.append('../../examples/indent')
|
||||
example_subfolders.append('../../examples/shear')
|
||||
example_subfolders.append('../../examples/steinhardt')
|
||||
|
||||
# prd log file parsing issue
|
||||
# neb log file parsing issue
|
||||
# snap log files obsolete?
|
||||
|
||||
# append the example subfolders depending on the installed packages
|
||||
if 'ASPHERE' in packages:
|
||||
#example_subfolders.append('../../examples/ASPHERE/ellipsoid')
|
||||
example_subfolders.append('../../examples/ellipse')
|
||||
|
||||
if 'CORESHELL' in packages:
|
||||
example_subfolders.append('../../examples/coreshell')
|
||||
|
||||
if 'MOLECULE' in packages:
|
||||
example_subfolders.append('../../examples/micelle')
|
||||
# peptide thermo_style as multi
|
||||
#example_subfolders.append('../../examples/peptide')
|
||||
|
||||
if 'GRANULAR' in packages:
|
||||
example_subfolders.append('../../examples/granular')
|
||||
example_subfolders.append('../../examples/pour')
|
||||
|
||||
if 'AMOEBA' in packages:
|
||||
example_subfolders.append('../../examples/amoeba')
|
||||
|
||||
if 'BODY' in packages:
|
||||
example_subfolders.append('../../examples/body')
|
||||
|
||||
if 'BPM' in packages:
|
||||
example_subfolders.append('../../examples/bpm/impact')
|
||||
example_subfolders.append('../../examples/bpm/pour')
|
||||
|
||||
if 'COLLOID' in packages:
|
||||
example_subfolders.append('../../examples/colloid')
|
||||
|
||||
if 'CRACK' in packages:
|
||||
example_subfolders.append('../../examples/crack')
|
||||
|
||||
if 'DIELECTRIC' in packages:
|
||||
example_subfolders.append('../../examples/PACKAGES/dielectric')
|
||||
|
||||
if 'DIPOLE' in packages:
|
||||
example_subfolders.append('../../examples/dipole')
|
||||
|
||||
if 'DPD-BASIC' in packages:
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd')
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext')
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd_tstat')
|
||||
example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext_tstat')
|
||||
|
||||
if 'MANYBODY' in packages:
|
||||
example_subfolders.append('../../examples/tersoff')
|
||||
example_subfolders.append('../../examples/vashishta')
|
||||
example_subfolders.append('../../examples/threebody')
|
||||
|
||||
if 'RIGID' in packages:
|
||||
example_subfolders.append('../../examples/rigid')
|
||||
|
||||
if 'SRD' in packages:
|
||||
example_subfolders.append('../../examples/srd')
|
||||
|
||||
all_results = []
|
||||
if inplace_input == True:
|
||||
|
||||
# save current working dir
|
||||
p = subprocess.run("pwd", shell=True, text=True, capture_output=True)
|
||||
pwd = p.stdout.split('\n')[0]
|
||||
pwd = os.path.abspath(pwd)
|
||||
print("Working directory: " + pwd)
|
||||
|
||||
# change dir to a folder under examples/, need to use os.chdir()
|
||||
# TODO: loop through the subfolders under examples/, depending on the installed packages
|
||||
|
||||
total_tests = 0
|
||||
passed_tests = 0
|
||||
|
||||
for directory in example_subfolders:
|
||||
|
||||
p = subprocess.run("pwd", shell=True, text=True, capture_output=True)
|
||||
print("\nEntering " + directory)
|
||||
os.chdir(directory)
|
||||
|
||||
cmd_str = "ls in.*"
|
||||
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
||||
input_list = p.stdout.split('\n')
|
||||
input_list.remove('')
|
||||
|
||||
print(f"List of input scripts: {input_list}")
|
||||
total_tests += len(input_list)
|
||||
|
||||
# iterate through the input scripts
|
||||
results = []
|
||||
num_passed = iterate(lmp_binary, input_list, config, results)
|
||||
passed_tests += num_passed
|
||||
|
||||
all_results.extend(results)
|
||||
|
||||
# get back to the working dir
|
||||
os.chdir(pwd)
|
||||
|
||||
else:
|
||||
# or using the input scripts in the working directory -- for debugging purposes
|
||||
input_list=['in.lj', 'in.rhodo', 'in.eam']
|
||||
total_tests = len(input_list)
|
||||
results = []
|
||||
passed_tests = iterate(input_list, config, results)
|
||||
|
||||
print("Summary:")
|
||||
print(f" - {passed_tests} passed / {total_tests} tests")
|
||||
print(f" - Details are given in {output_file}.")
|
||||
|
||||
# generate a JUnit XML file
|
||||
with open(output_file, 'w') as f:
|
||||
test_cases = []
|
||||
for result in all_results:
|
||||
#print(f"{result.name}: {result.status}")
|
||||
case = TestCase(name=result.name, classname=result.name)
|
||||
if result.status == "failed":
|
||||
case.add_failure_info(message="Actual values did not match expected ones.")
|
||||
if result.status == "skipped":
|
||||
case.add_skipped_info(message="Test was skipped.")
|
||||
if result.status == "error":
|
||||
case.add_skipped_info(message="Test run had errors.")
|
||||
test_cases.append(case)
|
||||
|
||||
current_timestamp = datetime.datetime.now()
|
||||
ts = TestSuite(f"{configFileName}", test_cases, timestamp=current_timestamp)
|
||||
TestSuite.to_file(f, [ts], prettyprint=True)
|
||||
Reference in New Issue
Block a user