Files
lammps/doc
Giacomo Fiorin 377c652a83 Update Colvars library to version 2023-05-01
This update consists exclusively of bugfixes or maintenance-related changes.

The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS:

- 532 Add XYZ trajectory reading feature
  https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin)

- 531 Delete objects quietly, unless explicitly requested via script (including VMD)
  https://github.com/Colvars/colvars/pull/531 (@giacomofiorin)

- 530 Append newline to log and error messages if not already present
  https://github.com/Colvars/colvars/pull/530 (@giacomofiorin)

- 528 Forward-declare OpenMP lock
  https://github.com/Colvars/colvars/pull/528 (@giacomofiorin)

- 527 Remove unneeded STL container
  https://github.com/Colvars/colvars/pull/527 (@giacomofiorin)

- 526 Allow collecting configuration files and strings before setting up interface
  https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin)

- 523 Fallback to linearCombination when customFunction is missing in customColvar
  https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin)

- 522 Use iostream::fail() to check for I/O error
  https://github.com/Colvars/colvars/pull/522 (@jhenin)

- 520 Fix ref count
  https://github.com/Colvars/colvars/pull/520 (@giacomofiorin)

- 513 Set target temperature through a common code path
  https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin)

- 509 Safer detection of Windows with recent Microsoft Visual Studio versions
  https://github.com/Colvars/colvars/pull/509 (@akohlmey)

- 508 Update LAMMPS patching method to reflect Lepton availability
  https://github.com/Colvars/colvars/pull/508 (@giacomofiorin)

- 497 Increase the precision of write_multicol
  https://github.com/Colvars/colvars/pull/497 (@HanatoK)

- 496 Only perform MTS automatic enable/disable for timeStepFactor > 1
  https://github.com/Colvars/colvars/pull/496 (@giacomofiorin)

- 493 Remove unused branch of quaternion input function
  https://github.com/Colvars/colvars/pull/493 (@giacomofiorin)

- 489 Ensure there are spaces between the fields in the header
  https://github.com/Colvars/colvars/pull/489 (@HanatoK)

- 487 Use map of output streams, and return references to its elements
  https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin)

- 486 Remember first step of moving restraint
  https://github.com/Colvars/colvars/pull/486 (@jhenin)

- 485 Add decoupling option for moving restraints
  https://github.com/Colvars/colvars/pull/485 (@jhenin)

- 483 Update Lepton via patching procedure
  https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)

- 481 Make file-reading operations of input data abstractable
  https://github.com/Colvars/colvars/pull/481 (@giacomofiorin)

Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
2023-05-17 13:29:00 -04:00
..
2023-05-10 18:46:55 -04:00

LAMMPS Documentation

Depending on how you obtained LAMMPS and whether you have built
the manual yourself, this directory has a varying number of
sub-directories and files. Here is a list with descriptions:

README            this file
src               content files for LAMMPS documentation
html              HTML version of the LAMMPS manual (see html/Manual.html)
utils             utilities and settings for building the documentation
Manual.pdf        PDF version of entire manual
LAMMPS.epub       Manual in ePUB format
LAMMPS.mobi       Manual in MOBI (Kindle) format
lammps.1          man page for the lammps command
msi2lmp.1         man page for the msi2lmp command
doctree           temporary data
docenv            python virtual environment for generating the manual
doxygen           Doxygen configuration and output
.gitignore        list of files and folders to be ignored by git
doxygen-warn.log  logfile with warnings from running doxygen

and:

github-development-workflow.md   notes on the LAMMPS development workflow
include-file-conventions.md      notes on LAMMPS' include file conventions
documentation_conventions.md     notes on writing documentation for LAMMPS

If you downloaded a LAMMPS tarball from www.lammps.org, then the html
folder and the PDF manual should be included. If you downloaded LAMMPS
from GitHub then you either need to build them.

You can build the HTML and PDF files yourself, by typing "make html"
or by "make pdf", respectively.  This requires various tools and files.
Some of them have to be installed (more on that below).  For the rest the
build process will attempt to download and install into a python virtual
environment and local folders.

----------------

Installing prerequisites for the documentation build

To run the HTML documention build toolchain, python 3.x, doxygen, git,
and the venv python module have to be installed if not already available.
Also internet access is initially required to download external files
and tools.

Building the PDF format manual requires in addition a compatible LaTeX
installation with support for PDFLaTeX and several add-on LaTeX packages
installed.  This includes:
- amsmath
- anysize
- babel
- capt-of
- cmap
- fncychap
- framed
- geometry
- hyperref
- hypcap
- needspace
- times
- tabulary
- upquote
- wrapfig
Also the latexmk script is required to run PDFLaTeX and related tools.
the required number of times to have self-consistent output and include
updated bibliography and indices.

Building the EPUB format requires LaTeX installation with the same packages
as for the PDF format plus the 'dvipng' command to convert the embedded math
into images. The MOBI format is generated from the EPUB format file by using
the tool 'ebook-convert' from the 'calibre' e-book management software
(https://calibre-ebook.com).
----------------

More details this can be found in the manual itself. The online
version is at: https://docs.lammps.org/Build_manual.html