rtools

bundling generic coding efforts in rtools

Welcome to the rtools project!

What's this thing called rtools?

Idea (~2014): collect generic tools and routines written in our group in order to avoid re-inventing the wheel over and over again

rtools is organized as python (2.7.X) module incl. executable scripts

• submit agents to arthur, linux cluster, local machines, (supermuc is work in progress)
• TUM CD color definitions (ready-to-use palettes for keynote, gimp, inkscape, matplotlib, LaTeX, scribus...)
• cube file routines (read/write/add/subtract/multiply/cut) -> ase.io.cube module
• framework for automatized convergence tests and PES/anything mapping
• dozens of further helper routines, prominently matplotlibhelpers (setup, fonts, colormaps,...)

Installation

A detailed tutorial is available in our TheoChemWiki: https://wiki.tum.de/display/theochem/rtools

Quick installation (for the impatient)

git clone git@gitlab.lrz.de:theochem/rtools.git
cd rtools
python setup.py install --user
# done
# (optional) run the tests
nosetest tests

API Reference

The API reference gives you all the details on what is available and how to use it. For a (hopefully) up-to-date version, http://rtools (only available in our local network).

You can always compile the documentation on your own.

# make sure sphinx is installed
sudo apt-get install python-sphinx

cd rtools/docs
make html
chromium _build/html/index.html

Or, if you are running on MacOSX using macports

# make sure sphinx is installed
sudo port install py27-sphinx py27-numpydoc

cd rtools/docs
make html
open _build/html/index.html

Contribute

If you want to contribute to rtools, we propose the same workflow as also suggested for ase. In general this means

• Never work in master branch locally or on GitLab.
• Make a new branch for whatever you are doing. When you are done, push it to your own repository and make a merge request from that branch in your repository to official master.

As it comes to commit messages, please follow numpy's guidelines which in particular require to start commit messages with an appropriate acronym:

API: an (incompatible) API change
BLD: change related to building numpy
BUG: bug fix
DEP: deprecate something, or remove a deprecated object
DEV: development tool or utility
DOC: documentation
ENH: enhancement
MAINT: maintenance commit (refactoring, typos, etc.)
REV: revert an earlier commit
STY: style fix (whitespace, PEP8)
TST: addition or modification of tests