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Axel Kohlmeyer
2024-08-19 17:59:13 -04:00
parent 3ebdc04aac
commit 2f6ac590b0
3 changed files with 16 additions and 13 deletions
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27
doc/src/Tools.rst
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@ -96,7 +96,7 @@ Miscellaneous tools
* :ref:`LAMMPS-GUI <lammps_gui>` * :ref:`LAMMPS-GUI <lammps_gui>`
* :ref:`LAMMPS magic patterns for file(1) <magic>` * :ref:`LAMMPS magic patterns for file(1) <magic>`
* :ref:`Offline build tool <offline>` * :ref:`Offline build tool <offline>`
* :ref:`regression tests <regression>` * :ref:`Regression tester <regression>`
* :ref:`singularity/apptainer <singularity_tool>` * :ref:`singularity/apptainer <singularity_tool>`
* :ref:`SWIG interface <swig>` * :ref:`SWIG interface <swig>`
* :ref:`valgrind <valgrind>` * :ref:`valgrind <valgrind>`
@ -994,19 +994,20 @@ README for more info on Pizza.py and how to use these scripts.
.. _regression: .. _regression:
regression tests tool Regression tester tool
-------------------------- ----------------------
The regression-tests subdirectory contains a tool for performing regression The regression-tests subdirectory contains a tool for performing
tests with a given LAMMPS binary. The tool launches the LAMMPS binary with regression tests with a given LAMMPS binary. The tool launches the
any given input script under one of the `examples` subfolders, and compares LAMMPS binary with any given input script under one of the `examples`
the thermo output in the generated log file with those in the provided log file subdirectories, and compares the thermo output in the generated log file
with the same number of processors ub the same subfolder. If the differences with those in the provided log file with the same number of processors
between the actual and reference values are within specified tolerances, ub the same subdirectory. If the differences between the actual and
the test is considered passed. For each test batch, that is, a set of example reference values are within specified tolerances, the test is considered
input scripts, the mpirun command, the LAMMPS command line arguments, passed. For each test batch, that is, a set of example input scripts,
and the tolerances for individual thermo quantites can be specified the mpirun command, the LAMMPS command line arguments, and the
in a configuration file in YAML format. tolerances for individual thermo quantities can be specified in a
configuration file in YAML format.
The tool also reports if and how the run fails, and if a reference log file The tool also reports if and how the run fails, and if a reference log file
is missing. See the README file for more information. is missing. See the README file for more information.

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doc/utils/sphinx-config/false_positives.txt
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@ -2472,6 +2472,7 @@ ncol
ncorr ncorr
ncount ncount
nd nd
ndactrung
ndescriptors ndescriptors
ndihedrals ndihedrals
Ndihedraltype Ndihedraltype

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tools/README
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@ -40,6 +40,7 @@ phonon post-process output of the fix phonon command
polybond Python tool for programmable polymer bonding polybond Python tool for programmable polymer bonding
pymol_asphere convert LAMMPS output of ellipsoids to PyMol format pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
python Python scripts for post-processing LAMMPS output python Python scripts for post-processing LAMMPS output
regression-tests Python script to run regression tests using the example input
replica tool to reorder LAMMPS replica trajectories according to temperature replica tool to reorder LAMMPS replica trajectories according to temperature
singularity Singularity container descriptions suitable for LAMMPS development singularity Singularity container descriptions suitable for LAMMPS development
smd convert Smooth Mach Dynamics triangles to VTK smd convert Smooth Mach Dynamics triangles to VTK