Cleaned up and expanded the set of examples being tested
This commit is contained in:
Trung Nguyen
@ -10,47 +10,24 @@ UPDATE: Jan 30, 2024:
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+ simplify the build configuration (no need to build the Python module)
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NOTE: Need to allow to tolerances specified for invidual input scripts,
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or each config.yaml is for a set of example folders
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Example usage:
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1) Simple use:
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python3 run_tests.py --lmp-bin=/path/to/lmp_binary
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1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level)
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python3 run_tests.py --lmp-bin=/path/to/lmp_binary
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2) Use a custom testing configuration
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python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml
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--------------------------------------------------------------------------------------------------------------
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Original plan: using the LAMMPS Python module
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The following steps are for setting up regression tests with the LAMMPS Python module
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0) Create a virtual environment, and activate it
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python -m venv lmp-venv
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source lmp-venv/bin/activate
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PYTHON_EXECUTABLE=`which python`
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INSTALL_PREFIX=$(${PYTHON_EXECUTABLE} -c "import sys; print(sys.prefix)")
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1) Build LAMMPS as a shared lib and install the LAMMPS python module into the virtual environment
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git clone https://github.com/lammps/lammps.git lammps
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cd lammps
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mkdir build && cd build
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cmake ../cmake/presets/basic.cmake -DBUILD_SHARED_LIBS=on -DCMAKE_INSTALL_PREFIX=$INSTALL_PREFIX
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make -j4
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make install-python
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2) Run this script, after activating the virtual environment and having the input scripts with markers ready:
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source lmp-venv/bin/activate
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python3 run_tests.py
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python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml
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3) Specify a list of example folders with a modifed configuration (e.g. different tolerances)
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python3 run_tests.py --lmp-bin=/path/to/lmp_binary \
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--example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \
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--config-file=/path/to/config/file/config.yaml
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'''
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#from lammps import lammps
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import os
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import fnmatch
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import re, yaml
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import numpy as np
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import subprocess
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import yaml
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import numpy as np
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from argparse import ArgumentParser
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try:
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@ -461,38 +438,46 @@ if __name__ == "__main__":
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# Using in place input scripts
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inplace_input = True
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example_subfolders.append("../../examples/melt")
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# if the example folders are not specified from the command-line argument -example-folders
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if len(example_subfolders) == 0:
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# append the example subfolders depending on the installed packages
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if 'MOLECULE' in packages:
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example_subfolders.append('../../examples/micelle')
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# peptide thermo_style as multi
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#example_subfolders.append('../../examples/peptide')
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example_subfolders.append("../../examples/melt")
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#if 'ASPHERE' in packages:
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# example_subfolders.append('../../examples/ASPHERE/ellipsoid')
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if 'ASPHERE' in packages:
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# example_subfolders.append('../../examples/ASPHERE/ellipsoid')
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example_subfolders.append('../../examples/ellipse')
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if 'AMOEBA' in packages:
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example_subfolders.append('../../examples/amoeba')
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# append the example subfolders depending on the installed packages
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if 'MOLECULE' in packages:
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example_subfolders.append('../../examples/micelle')
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# peptide thermo_style as multi
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#example_subfolders.append('../../examples/peptide')
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if 'BODY' in packages:
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example_subfolders.append('../../examples/body')
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if 'AMOEBA' in packages:
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example_subfolders.append('../../examples/amoeba')
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if 'DIELECTRIC' in packages:
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example_subfolders.append('../../examples/PACKAGES/dielectric')
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if 'BODY' in packages:
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example_subfolders.append('../../examples/body')
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if 'COLLOID' in packages:
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example_subfolders.append('../../examples/colloid')
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if 'COLLOID' in packages:
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example_subfolders.append('../../examples/colloid')
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if 'DIPOLE' in packages:
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example_subfolders.append('../../examples/dipole')
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if 'DIELECTRIC' in packages:
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example_subfolders.append('../../examples/PACKAGES/dielectric')
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if 'MANYBODY' in packages:
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example_subfolders.append('../../examples/tersoff')
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example_subfolders.append('../../examples/vashishta')
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if 'DIPOLE' in packages:
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example_subfolders.append('../../examples/dipole')
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if 'RIGID' in packages:
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example_subfolders.append('../../examples/rigid')
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if 'MANYBODY' in packages:
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example_subfolders.append('../../examples/tersoff')
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example_subfolders.append('../../examples/vashishta')
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example_subfolders.append('../../examples/threebody')
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if 'RIGID' in packages:
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example_subfolders.append('../../examples/rigid')
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if 'SRD' in packages:
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example_subfolders.append('../../examples/srd')
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if inplace_input == True:
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@ -531,7 +516,7 @@ if __name__ == "__main__":
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else:
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# or using the input scripts in the working directory
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# or using the input scripts in the working directory -- for debugging purposes
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input_list=['in.lj', 'in.rhodo', 'in.eam']
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total_tests = len(input_list)
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passed_tests = iterate(input_list, config)
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