All code I am writing for my work as well as for fun is GPL-free if I have any say about it. I use free software almost exclusively and this is one form of giving back to the community. Some of these projects are only of historical value now. I do include them anyway in the folowing list just not to let them vanish completely. Perhaps someone will use parts of the software to create something useful. The following list shows the current projects first then the historical ones.
HECSS
High-Efficiency Configuration Space Sampler (HECSS) is a python library and tool for generating samples of configurations for the systems in thermal equilibrium at a given temperature. It is meant to replace molecular dynamics as a source for configurations and dsplacement-force data for construction of interatomic interaction models. The idea is published in
SciPost Phys. 10, 129 (2021), the source code is at
HECSS repository on gitlab together with
documentation. Python packages are published on PyPi and conda-forge.
Elastic
Over the last ten years I have written a set of programs for evaluating elastic properties of crystals using ab-initio, quantum mechanical methods. This code was mostly used internally by our group and by some of our collaborators. It started as a set of scripts for CASTEP code and has been re-written at least twice in the past. It was described and used in several research
papers and presented in the tutorial session at the
Workshop on ab initio calculations in geosciences.
Finally, I have decided to release the programs to the public. This old code is available on request. Just write me an e-mail and I will help you to set it up. I am not releasing it here because, while it is fairly easy to use once it is installed, the installation itself is "slightly convoluted".
To remedy this I have rewritten the code as an extension for
ASE system. It is available with full documentation on the separate
Elastic page. The program is developed openly so it is hosted as one of
my projects on launchpad. You can get the current code from the bzr repository of the
Elastic project. It is quite functional already (Birch-Murnaghan EOS fitting, all symmetries, parallel DFT calculator execution in the cluster environment). You can follow the development using tools provided in launchpad. There are also a bug tracker and other tools available. Go to the separate
Elastic page for more information on installation and the usage of this program.
Other projects
I am also a contributor in several other projects: Atomistic Simulation Environment (ASE), spglib, INDI. I am also packaging multiple tools for the conda-forge project.
My
github and
gitlab pages show all my software activity.
Presentation clock
A small presentation clock in Python. I could not find anything like this on the net so I have written my own. The files are hosted at lounchpad. You can get the program from the lp
repository. It has all basic funtionality, but I will probably improve it in the future (patches welcome!).
VReport
VReport is a Perl script to extract summary information from the VASP calculation output. It is fairly useful if you need to see the results quickly.
Modules for PHatch
Actions for the PHatch image-processing system written to help my photographer wife. They are included in the recent upstream release of the program (included in Ubuntu Lucid Lynx release and some other major linux distributions).
CrystalView
A visualizer for the VASP quantum mechanical code based on Open Data Explorer (OpenDX) visualization system. It allows one to see charge and magnetic moments density and integrate it around an atom. You can also see the structure and draw forces acting on atoms. The project is located on SourceForge. The code is available from CVS repository at SourceForge and here is the tarball of the last release. I am not developing it at the moment.
RawPhoto
This was a GIMP plug-in to process your RAW files and import them into GIMP. This project has been forked with a great success by Udi Fuchs to form vastly superior UFRaw plug-in and stand-alone conversion program. I strongly recommend using this new code instead of my old code (I do it myself :). Of course this would be not possible without great Dave Coffin's dcraw converter which is a foundation of both. The old web page of the program exists now only on Internet Archive
