Merge branch 'doc-pdf-GClavier' of https://github.com/Bibobu/lammps into collected-small-fixes

This commit is contained in:
Axel Kohlmeyer
2024-08-14 22:30:19 -04:00
5 changed files with 39 additions and 9 deletions

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@ -39,7 +39,8 @@ figure out your physics or numerical mistakes, like choosing too big a
timestep, specifying erroneous force field coefficients, or putting 2 timestep, specifying erroneous force field coefficients, or putting 2
atoms on top of each other! If you run into errors that LAMMPS atoms on top of each other! If you run into errors that LAMMPS
does not catch that you think it should flag, please send an email to does not catch that you think it should flag, please send an email to
the `developers <https://www.lammps.org/authors.html>`_. the `developers <https://www.lammps.org/authors.html>`_ or create an new
topic on the dedicated `MatSci forum section <https://matsci.org/lammps/>`_.
If you get an error message about an invalid command in your input If you get an error message about an invalid command in your input
script, you can determine what command is causing the problem by script, you can determine what command is causing the problem by

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@ -1932,7 +1932,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
Self-explanatory. Self-explanatory.
*Compute chunk/atom fix array is accessed out-of-range* *Compute chunk/atom fix array is accessed out-of-range*
the index for the array is out of bounds. The index for the array is out of bounds.
*Compute chunk/atom fix does not calculate a per-atom array* *Compute chunk/atom fix does not calculate a per-atom array*
Self-explanatory. Self-explanatory.
@ -6073,7 +6073,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
*New atom IDs exceed maximum allowed ID* *New atom IDs exceed maximum allowed ID*
See the setting for tagint in the src/lmptype.h file. See the setting for tagint in the src/lmptype.h file.
*New bond exceeded bonds per atom in create_bonds* *New bond exceeded bonds per atom in create\_bonds*
See the read_data command for info on using the "extra/bond/per/atom" See the read_data command for info on using the "extra/bond/per/atom"
keyword to allow for additional bonds to be formed keyword to allow for additional bonds to be formed

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@ -58,6 +58,7 @@ Pre-processing tools
* :ref:`polybond <polybond>` * :ref:`polybond <polybond>`
* :ref:`stl_bin2txt <stlconvert>` * :ref:`stl_bin2txt <stlconvert>`
* :ref:`tabulate <tabulate>` * :ref:`tabulate <tabulate>`
* :ref:`tinker <tinker>`
Post-processing tools Post-processing tools
===================== =====================
@ -97,6 +98,7 @@ Miscellaneous tools
* :ref:`Offline build tool <offline>` * :ref:`Offline build tool <offline>`
* :ref:`singularity/apptainer <singularity_tool>` * :ref:`singularity/apptainer <singularity_tool>`
* :ref:`SWIG interface <swig>` * :ref:`SWIG interface <swig>`
* :ref:`valgrind <valgrind>`
* :ref:`vim <vim>` * :ref:`vim <vim>`
---------- ----------
@ -109,7 +111,7 @@ Tool descriptions
amber2lmp tool amber2lmp tool
-------------------------- --------------------------
The amber2lmp subdirectory contains two Python scripts for converting The amber2lmp subdirectory contains three Python scripts for converting
files back-and-forth between the AMBER MD code and LAMMPS. See the files back-and-forth between the AMBER MD code and LAMMPS. See the
README file in amber2lmp for more information. README file in amber2lmp for more information.
@ -302,7 +304,7 @@ The parameters for Cr were taken from:
Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008). Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008).
The Python version of the tool was authored by Germain Clavier The Python version of the tool was authored by Germain Clavier
(TU Eindhoven) g.m.g.c.clavier at tue.nl or germain.clavier at gmail.com (Unicaen) germain.clavier at unicaen.fr
.. note:: .. note::
@ -1210,6 +1212,33 @@ included. See the README file for more information.
---------- ----------
.. _tinker:
tinker tool
--------------
The ``tinker`` folder contains Python scripts scripts to convert Tinker input
files to LAMMPS.
See the README file for more information.
Those scripts were written by Steve Plimpton sjplimp at gmail.com
----------
.. _valgrind:
valgrind tool
-------------
The ``valgrind`` folder contains additional suppressions fur LAMMPS when using
valgrind's memcheck tool to search for memory access violation and memory
leaks. These suppressions are automatically invoked when running tests through
CMake "ctest -T memcheck". See the provided README file to add these
suppressions when running LAMMPS.
----------
.. _vim: .. _vim:
vim tool vim tool