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:
mendeleev is pythonic periodic table with a rich database of atomic, ionic and isotopic properties which is easy to use.
convenient methods to formulate complex querries, tranfer data to numpy and pandas objects and visualize various properties is color mapped periodic tables using variety of plotting backends like: bokeh, plotly or matplotlib.
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.
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 at Humboldt University in Berlin during my stay there and evolved from the work of G. Piccini. It is interfaced with the Atomistic Simulation Environment and should work with most of the programs supported by it.
A desktop 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 in a local database and generate lab reports in pdf format.
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 abstraction that allows one-particle basis sets to be handled efficiently. Some of the features include:
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/ase-espresso and since then considerably diverged offering various improvements over the original version, the most important ones include:
site.cfgwas replaced by a new
SiteConfigclass that dynamically gathers information about the execution environment
espressoclass is now split into two:
Espressopreserving the standard functionality and
iEspressoresponsible for dynamic/interactive jobs with a custom version of
Espressoclass were restructured according to ase guidelines regarding calculator objects to support full compatibility with ase
Is a convenience package for accessing ana analyzing various properties of zeolite frameworks combining the data available from:
A small utility python script based on Atomistic Simulation Environment to generate high-quality images from Crystallographic Information File (CIF) files with symmetry unique atoms colore-mapped with different colors.