Software

capdft
C++ programs and library
https://github.com/andreashaertel/capdft

The capdft project provides a C++ library and several applications to perform calculations in the framework of classical density functional theory. The code already contains implementations to perform DFT calculations in various geometries.

The project started in 2008 with a research project in the context of a Diploma thesis. From 2019-2023 it was supported by the German Research Foundation (DFG) through Project No. 406121234.

parameter_handler
C++ library and Python module
https://github.com/andreashaertel/parameter_handler

The parameter_handler allows to read and processes parameters from a parameter file and from the command line at the same time. This has the advantage that programs can be run with standard settings, defined in a parameter file, while single parameters can be overwritten during the program call in the command line.

Further, the parameter_handler easily adds --help functionality in the layout of man pages and to export all parameters (from file and command line) to one separate file. In addition, individual flags and options can be registered.