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Cleaned up and expanded the set of examples being tested

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This commit is contained in:
Trung Nguyen
2024-01-31 14:47:11 -06:00
parent b1688d4287
commit 911227a981
1 changed files with 42 additions and 57 deletions
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61
tools/regression-tests/run_tests.py
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@ -10,47 +10,24 @@ UPDATE: Jan 30, 2024:
+ 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
Example usage:
1) Simple use:
1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level)
python3 run_tests.py --lmp-bin=/path/to/lmp_binary
2) Use a custom testing configuration
python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml
--------------------------------------------------------------------------------------------------------------
Original plan: using the LAMMPS Python module
The following steps are for setting up regression tests with the LAMMPS Python module
0) Create a virtual environment, and activate it
python -m venv lmp-venv
source lmp-venv/bin/activate
PYTHON_EXECUTABLE=`which python`
INSTALL_PREFIX=$(${PYTHON_EXECUTABLE} -c "import sys; print(sys.prefix)")
1) Build LAMMPS as a shared lib and install the LAMMPS python module into the virtual environment
git clone https://github.com/lammps/lammps.git lammps
cd lammps
mkdir build && cd build
cmake ../cmake/presets/basic.cmake -DBUILD_SHARED_LIBS=on -DCMAKE_INSTALL_PREFIX=$INSTALL_PREFIX
make -j4
make install-python
2) Run this script, after activating the virtual environment and having the input scripts with markers ready:
source lmp-venv/bin/activate
python3 run_tests.py
3) Specify a list of example folders with a modifed configuration (e.g. different tolerances)
python3 run_tests.py --lmp-bin=/path/to/lmp_binary \
--example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \
--config-file=/path/to/config/file/config.yaml
'''
#from lammps import lammps
import os
import fnmatch
import re, yaml
import numpy as np
import subprocess
import yaml
import numpy as np
from argparse import ArgumentParser
try:
@ -461,39 +438,47 @@ if __name__ == "__main__":
# Using in place input scripts
inplace_input = 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")
if 'ASPHERE' in packages:
# example_subfolders.append('../../examples/ASPHERE/ellipsoid')
example_subfolders.append('../../examples/ellipse')
# append the example subfolders depending on the installed packages
if 'MOLECULE' in packages:
example_subfolders.append('../../examples/micelle')
# peptide thermo_style as multi
#example_subfolders.append('../../examples/peptide')
#if 'ASPHERE' in packages:
# example_subfolders.append('../../examples/ASPHERE/ellipsoid')
if 'AMOEBA' in packages:
example_subfolders.append('../../examples/amoeba')
if 'BODY' in packages:
example_subfolders.append('../../examples/body')
if 'DIELECTRIC' in packages:
example_subfolders.append('../../examples/PACKAGES/dielectric')
if 'COLLOID' in packages:
example_subfolders.append('../../examples/colloid')
if 'DIELECTRIC' in packages:
example_subfolders.append('../../examples/PACKAGES/dielectric')
if 'DIPOLE' in packages:
example_subfolders.append('../../examples/dipole')
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')
if inplace_input == True:
# save current working dir
@ -531,7 +516,7 @@ if __name__ == "__main__":
else:
# or using the input scripts in the working directory
# 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)
passed_tests = iterate(input_list, config)