Crystallographic resources

CalcOPP

Entered: Fri Jan 04 2019

Operating systems: Linux; MS Windows

Type: Binary; Source

Languages: Fortran; Python

Distribution: Free MIT License

Application fields: Characterization; Chemistry; Crystal chemistry; Diffraction; Inorganic chemistry; Materials science; Powder; Structure

Bibliography: Wiedemann, D. (2019). CalcOPP. Technische Universität Berlin, Berlin, Germany.

Description: CalcOPP is a program for the calculation of effective one-particle potentials (OPPs) from a PDF sampled in 2D or 3D by JANA2006 or from the MEM-reconstructed scatterer density sampled using Dysnomia (under certain additional conditions). It can also reformat 2D PDF input and handle the associated error maps.

References: https://doi.org/10.5281/zenodo.2530345

 



Last updated: 04 Jan 2019