Pre- and post-processing tools for phonon-based calculations.
- phonchar Calculates the atomic character of phonon eigenvectors obtained from PHONOPY
- eigmap Calculates the map between different eigenvectors via scalar products
- qpoints Extracts phonon eigenvectors and eigenvalues from the file qpoints.yaml generated by PHONOPY
- avgpos Calculate the average position and standard deviation of selected atoms along a specified crystallographic direction from a structure file - for example, to evaluate the displacements generated by specific phonon modes
When using these tools, please cite the scientific publications as suggested in the relative README.md file.
We are happy to accept contributions. To report bugs or request new features, please use the Issue Tracker. If you use the programs in this repository in your work, please cite the papers mentioned at the end of the README.md of the corresponding tool folder, and send an email to cammaant [at] fel.cvut.cz - we will collect them and put up a list of outputs.