real version - 0.1.0

This version is compatible with the v0.3.1 and v0.3.2 version of ppafm and the one used and cited in ppafm-review paper:

• N. Oinonen, A. V. Yakutovich, A. Gallardo, M. Ondráček, P. Hapala, O. Krejčí, Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models, Comp. Phys. Commun. 109341 (2024)

Just a note on the version numbering: The previous release numbering is wrong, as the stability and compability of the code across platforms is not ideal - i.e. no pip or pre-built wheel, only human testing and g++ compilation available.

PPSTM-v1.0.0

Just for GitHub, to get DOI. Otherwise the same, as before:

First public release. The version 1.0.0 is still far from being ideal.
However tested with FireballTG, FHI-aims and CP2K.
GUI should be also working.
Still missing:

• d vs d orbitals
• understanding problem of lower d orbital ratio for the FePc calculation, after revision of the code
• automatic rescaling, due to different elements/electrostatics

And plenty of more probably.

PPSTM

First public release. The version 1.0.0 is still far from being ideal.
However tested with FireballTG, FHI-aims and CP2K.
GUI should be also working.
Still missing:

• d vs d orbitals
• understanding problem of lower d orbital ratio for the FePc calculation, after revision of the code
• automatic rescaling, due to different elements/electrostatics

And plenty of more probably.

Now hope to get DOI from Zenodo!