Software

Here you can find a few software packages that I've developed. Since I'm a big supporter of the open source initiative all the packages are available under permissive open source licenses. If you want to have a full overview of my coding activities check out my repositories:

Batch Calculator

A GUI app based on wxPython for calculating the correct amount of reactants (batch) for a particular composition given by the molar ratio of its components. It is designed to assist chemical synthesis when it requires batch preparation. Besides offering a quick and easy way of calculating the desired masses (or moles) it can also store information about chemicals, components and syntheses and generate lab reports in pdf format. You can find more information in the github repository.

mendeleev

mendeleev is my attempt to develop a database of atomic properties with an easy to use python API with convenient methods to formulate complex querries, tranfer data to numpy and pandas objects and visualize various properties is color mapped periodic tables (using bokeh).

All the atomic properties are listed in the data page of the documentation with their respective references. A particularly interesting feature is that the package includes 10 different electronegativity scales that are available directly or can be generated using appropriate functions from other stored properties.

For more information visit:

Similar (python) efforts can be found on the web:

panther

A Package for ANharmonic THERmochemistry - a python implementation for calculating anharmonic corrections to thermochemical functions in the independent mode approximation for molecules and solids. The package was developed in collaboration with the group of Prof J. Sauer in Berlin during my stay there and evolved from the work of G. Piccini. It is interfaced with the Atomic Simulation Environment (ASE) and should work with most of the programs supported by it.

For more information visit:

zefram

Is a convenience package for accessing various properties of zeolite frameworks combining the data available from:

in a python package allowing easy access to the stored data. You can find more details on the project page.

chemtools

chemtools package evolved from a set of modules and scripts intended to help with automation of various tasks common in electronic structure calculations.

It provides a quite powerful BasisSet class that allows one-particle basis sets to be handled efficiently. Some of the features include:

Another unique feature are the tools for writing, reading and parsing the files associated with GamessUS calculations contained in the calculators subpackage, it supports:

More information:

ase-espresso

ase-espresso provides a Python interface compatible with Atomic Simulation Environment (ASE) for manging calculations with Quantum Espresso - the widely used open source package for plane wave Density Functional Theory (DFT) and molecular dynamics calculations.

The current version started from a fork from vossjo and since then considerably diverged offering various improvements over the original version, the most important ones include:

colorcif

A small utility python script based on Atomistic Simulation Environment to generate high-quality images from cif files with symmetry unique atoms colored with different colors:

More details are given on the project page.