1.2
Closed Sep 10, 2022
78% complete
The 1.2 version of python-sscha.
Bugfixes, cleanup of documentation, and a better user experience.
The main target of this version would be:
- A much more complete cluster interface, and the possibility to inherit the cluster class to add different calculators from quantum espresso.
- A better I/O with the new powerful line-minimization introduced in 1.1, to…
The 1.2 version of python-sscha.
Bugfixes, cleanup of documentation, and a better user experience.
The main target of this version would be:
- A much more complete cluster interface, and the possibility to inherit the cluster class to add different calculators from quantum espresso.
- A better I/O with the new powerful line-minimization introduced in 1.1, to avoid the gear wheel like oscillations in the frequencies, free energy, and gradients when plotting the results. (just select only the good steps).
- New interface with the cellconstructor calculators working with mpirun (ASE FileIOCalculator from the last version does not).