Files
lammps/doc
Giacomo Fiorin 3e89b270fd Update Colvars to version 2017-10-11
Notable features are the umbrella-integration based free energy estimator for
eABF, and the traditional thermodynamic integration estimator now available
for umbrella sampling, SMD, metadynamics.  Also included are several small fixes.

Below is a list of relevant commits in the Colvars repository since the last update.

321d06a 2017-10-10 Add macros to manage colvarscript commands [Giacomo Fiorin]
26c3bec 2017-10-09 Document coming availability of Lepton in LAMMPS [Giacomo Fiorin]
cc8f249 2017-10-04 Clarify that SMP depends on code build [Giacomo Fiorin]
0b2ffac 2017-10-04 Summarize colvar definition options, clarify some details [Giacomo Fiorin]
28002e0 2017-10-01 Separate writing of restart file from other output (e.g. PMFs) [Giacomo Fiorin]
92f7c1d 2017-10-01 Deprecate colvarsTrajAppend [Giacomo Fiorin]
12a707f 2017-09-26 Accurate Jacobian calculation for RMSD variants [Jérôme Hénin]
fe389c9 2017-09-21 Allow subtractAppliedForce with extended-L again [Jérôme Hénin]
c050ce0 2017-09-18 Silence compiler warnings, remove Tabs [Giacomo Fiorin]
cb41905 2017-01-11 Add base class for TI estimator in other biases than ABF [Giacomo Fiorin]
a1bc676 2017-09-14 Avoid writing to unopened traj file [Jérôme Hénin]
b58d8cd 2017-09-08 Function to check for overlapping groups [Jérôme Hénin]
1e5efec 2017-09-07 Check for overlapping groups in coordNum [Jérôme Hénin]
03a61a4 2017-04-06 Add UI-based estimator [fhh2626]
ae43754 2017-08-17 Fix outputCenters parsing [Josh Vermaas]
1619e0e 2017-08-14 Delete static feature arrays in cvm destructor [Jérôme Hénin]
2017-10-13 13:45:10 -04:00
..
2017-10-13 13:45:10 -04:00

LAMMPS Documentation

Depending on how you obtained LAMMPS, this directory has 2 or 3
sub-directories and optionally 2 PDF files and an ePUB file:

src             content files for LAMMPS documentation
html            HTML version of the LAMMPS manual (see html/Manual.html)
tools           tools and settings for building the documentation
Manual.pdf      large PDF version of entire manual
Developer.pdf   small PDF with info about how LAMMPS is structured
LAMMPS.epub     Manual in ePUB format

If you downloaded LAMMPS as a tarball from the web site, all these
directories and files should be included.

If you downloaded LAMMPS from the public SVN or Git repositories, then
the HTML and PDF files are not included.  Instead you need to create
them, in one of three ways:

(a) You can "fetch" the current HTML and PDF files from the LAMMPS web
site.  Just type "make fetch".  This should create a html_www dir and
Manual_www.pdf/Developer_www.pdf files.  Note that if new LAMMPS
features have been added more recently than the date of your version,
the fetched documentation will include those changes (but your source
code will not, unless you update your local repository).

(b) You can build the HTML and PDF files yourself, by typing "make
html" followed by "make pdf".  Note that the PDF make requires the
HTML files already exist.  This requires various tools including
Sphinx, which the build process will attempt to download and install
on your system, if not already available.  See more details below.

(c) You can genererate an older, simpler, less-fancy style of HTML
documentation by typing "make old".  This will create an "old"
directory.  This can be useful if (b) does not work on your box for
some reason, or you want to quickly view the HTML version of a doc
page you have created or edited yourself within the src directory.
E.g. if you are planning to submit a new feature to LAMMPS.

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

The generation of all documentation is managed by the Makefile in this
dir.

Options:

make html         # generate HTML in html dir using Sphinx
make pdf          # generate 2 PDF files (Manual.pdf,Developer.pdf)
                  #   in this dir via htmldoc and pdflatex
make old          # generate old-style HTML pages in old dir via txt2html
make fetch        # fetch HTML doc pages and 2 PDF files from web site
                  #   as a tarball and unpack into html dir and 2 PDFs
make epub         # generate LAMMPS.epub in ePUB format using Sphinx 
make clean        # remove intermediate RST files created by HTML build
make clean-all    # remove entire build folder and any cached data

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

Installing prerequisites for HTML build

To run the HTML documention build toolchain, Python 3 and virtualenv
have to be installed.  Here are instructions for common setups:

# Ubuntu

sudo apt-get install python-virtualenv

# Fedora (up to version 21)
# Red Hat Enterprise Linux or CentOS (up to version 7.x)

sudo yum install python3-virtualenv

# Fedora (since version 22)

sudo dnf install python3-virtualenv

# MacOS X

## Python 3

Download the latest Python 3 MacOS X package from
https://www.python.org and install it.  This will install both Python
3 and pip3.

## virtualenv

Once Python 3 is installed, open a Terminal and type

pip3 install virtualenv

This will install virtualenv from the Python Package Index.

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

Installing prerequisites for PDF build

[TBA]

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

Installing prerequisites for epub build

## ePUB

Same as for HTML. This uses the same tools and configuration
files as the HTML tree.

For converting the generated ePUB file to a mobi format file
(for e-book readers like Kindle, that cannot read ePUB), you
also need to have the 'ebook-convert' tool from the "calibre"
software installed. http://calibre-ebook.com/
You first create the ePUB file with 'make epub' and then do:

ebook-convert LAMMPS.epub LAMMPS.mobi