Version 0.5

Whats new?

Rewrite the internals of the SpinHamiltonian.

The idea is to allow one to modify the model with respect to the expected symmetry and desired accuracy of the parameters. Furthermore, SpinHamiltonian is iterable, support index access and in function.

The distances of the bonds are not directly read from the TB2J exchange file, but computed based on the atoms's positions.

Bond class does not contain information about the distance.

When exchange model is read from the TB2J exchange file the order of bonds is kept as the insert order of the python's dicts.

Remove double-bonds argument from rad-plot-tb2j.py script and add --form-model argument, which form the model based on the template.

0.5.1

Bugfix in form_model().

0.5.2

Bugfix in HighSymmetryPoints.add_kpoint().

0.5.3/0.5.4/0.5.5

Bugfix in rad-extract-tb2j.py

0.5.6

Move the scripts rad-extract-tb2j.py, rad-plot-tb2j.py and rad-make-template.py to the package.

Remake rad-extract-tb2j.py script, remove python file output, create only two modes of outputs.

0.5.7

Add ferromagnetic_energy() method to the SpinHamiltonian

Full remake of rad-plot-dos.py script.

0.5.8

Rename all arguments to input/output paths, not dirs.

0.5.9/0.5.10/0.5.11

Bugfix when seedname of pdos files contains pdos_tot

0.5.12

Renamed --tb2j-filename argument to the --input-filename.py in the rad-make-template.py script in order to match naming style.

Remove phonopy-plotter.py script.

0.5.13

Plot atoms in 0 0 0 unit cell in colour for rad-plot-tb2j.py script.

0.5.14

Bugfix in rad-plot-tb2j.py script. Problem with --form-model if there is filtering by non-template parameters.

0.5.15

Add version of the package to the information header of the output files.

0.5.16

Add SpinHamiltonian.remove() method to the SpinHamiltonian

0.5.17

Rewrite parsers of the scripts and add black code formatter.

0.5.18

Change the colours in rad-plot-dos.py script. Add support for the k-resolved DOS.

0.5.19

Bugfix in rad-plot-dos.py script.

0.5.20

Remove search for the middle of the bond in rad-identify-wannier-centres.py script.

0.5.21

Major change of rad-plot-dos.py script. Add dos module. Release for debugging. Main release will happen with the change to 0.6.* version.

0.5.22

Bugfix. Windows-specific bug with "/" used instead of join() in some cases. Bugfix for cases when atom names contains numbers.

0.5.23

Bugfix with pickle outputs.

0.5.24

In rad-plot-dos.py script. Make all legends draggable only for interactive mode.

0.5.25

In rad-plot-dos.py script. Add plotting regime --background-total.

0.5.26

In rad-plot-dos.py script. Correct efermi bug in pdos-vs-dos plot (there was no shift).

0.5.27

In rad-plot-dos.py script. Correct efermi bug in pdos-vs-dos plot (shift lead to the disappearance of the states).

0.5.28/0.5.29

In rad-plot-dos.py script. Fix previous bugfix.