v0.3.1

Bug fixes

• PR #6 Wave function extrapolation: Fix averaging of Hartree potential when using "weighted average"

v0.3

New features

• PR #4 Add atom sketch to cube-movie.py
• add convenience function read_atoms for xyz
• add igor output to cube-movie.py

Other improvements

• made asetk pip-installable
• add pre-commit hooks for formatting & linting
• run unit tests at every commit (via travis)

v0.3-beta

New features

• cube-ex-diravg.py averages cube file along chosen axis
• can now read IGOR .itx files
• cube-roll.py rolls cube file along chosen axis
• new example ex03 for constant-current STM
• cp2k-dos.py can now read projected density of states (.pdos files)
• cube-movie.py produces mp4-movie (or series of png images) going through a cube file along chosen axis

Bug fixes

• cp2k-sumbias.py overlooked energy levels, when more than one positive bias voltage was specified
• #3 sts.py did not write out energy range correctly to z lattice vector of cube file
• sts.py did not compute last value of energy grid in specified range

v0.2-beta

Lots of small fixes and improvements

• script to plot cube files
• script to convert intermediate cube format written by Quantum ESPRESSO to Gaussian cube format
• script to perform STS plots with Quantum Espresso (also works with intermediate cube format)
• read dielectric matrix from BerkeleyGW
• orbital extrapolation: average hartree potential where electrons are
• bug fixes

0.2-alpha

Changelog

• added STS example
• bgw: read energy levels from eps0mat.h5
• add license note
• simple script to plot planes from cube files

The release is made mainly in order to generate a DOI through zenodo.

Initial release

Until now, these tools have been used mainly by myself. Many aspects of them are not well tested, therefore use at own risk!

That being said, there is now an example for the STM extrapolation and this part is hopefully more stable than the rest. If you find a bug, you are most welcome to let me know through the github bug tracker.