V2.0 **BREAKING CHANGES** #30
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so far generates zero-weighted kpoints to make amset run faster (among other uses), and suggests KPAR values for your calculations.
learing about click
also improved cusomisability of some plots and made most except clauses more specific, also bug fixes
also enhanced and streamlined colour parsing with tp.plot.utilities.parse_colours and bug fixes
Added line graphs to the CLI. Added data retrieval commands to the CLI. Generalised resolve.py to work so long as the dimensions are given in the metadata. Now reads phono3py direction data as a 3x3 array rather than a 6x1 array for consistency with other codes. Updated READMEs. There are still bugs which I'll fix soon!
tp.data.save.cumkappa can now be written to csv for all you machines out there. tp plot avg-rates can now accept two files for silky smooth graphs without excessive memory usage during AMSET. The ability to add a DoS on the side of a phonon plot at the command-line has be reintroduced.
finished new cli, deleted old one added four.square_legend templates improved docs updated test removed printing of data files with cumkappa plots (you can do that separately easily now) bug fixes
option for verbose output to say under which conditions (temperature etc.) a plot is plotted. This is on by default at the command line and off in the python interface. bug fixes and performance improvements
new heatmap function add_pfmap, for power factor new heatmap fuctions add_ztdiff and add_pfdiff, for the difference between two zts or power factors new axes.legend function alphabetise, for labelling axes (can enumerate too) default maximum value for the uniform colourmap is lighter bug fixes
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Breaking changes:
axesmodule is nowtp.axes.size.size.number_description, legend is omitted fromdescriptionand all functions return anadd_legendargument. Several functions have been combined, and several new ones have been added.add_legendnow accepts a location argument, for keywords likeaboveorright, and also integers to representloc=bestinside each axis (distinct from justloc=bestas it still combines all legends).alphabetisefunction inaxes.legendto alphabetise or enumerate axes, including presets, but also fully customisable.command-line interface changed to click, syntax is now
tp group function arguments, see docs for more details.New functionality:
setupmodule which currently deals with setting up VASP KPOINTS files, including zero-weighted k-points, which help AMSET and also BoltzTraP run efficiently.Miscellaneous: