Develop #39
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Develop #39
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New functions in `tp.data.save`: * `phono3py`: writes phono3py quantities to hdf5 * `zt`: writes zt to hdf5, and max zt and max zt per temperature, along with dependant properties to yaml. Also prints max zt and dependant properties to stdout. * `kappa_target`: writes target kappa_l to hdf5. * `prompt`: prompts before overwriting input file. This functionality is no longer in the plotting/ loading functions.
change name in setup.py to tp and change __init__.py imports so tp now works with both python scripts and ipython.
load.amset_* now has doping argument if n and p are present bug fixes
allows boltztrap files to be written anywhere (not just the cwd) and to be deleted after running if desired (off by default). improves file-handling stability
makes plotting more streamlined and allows more inteligent axis limit setting, also incorporated into the command-line version
tp.data.load.amset_mesh can now output the ibzkpt weightings, derivatives of the Fermi--Dirac distribution (for which there is a function in tp.calculate) and the scattering rates weighted by the Fermi--Dirac derivative and averaged over k-points, as it is in the Boltzmann transport equations. Also, a dictionary of array dimensions is now included on loading data, for example `data['meta']['dimensions']['frequency']` returns `['qpoint', 'band']`.
New functions in `tp.data.save`: * `phono3py`: writes phono3py quantities to hdf5 * `zt`: writes zt to hdf5, and max zt and max zt per temperature, along with dependant properties to yaml. Also prints max zt and dependant properties to stdout. * `kappa_target`: writes target kappa_l to hdf5. * `prompt`: prompts before overwriting input file. This functionality is no longer in the plotting/ loading functions.
change name in setup.py to tp and change __init__.py imports so tp now works with both python scripts and ipython.
Ensures unit conversions from tprc.yaml are accounted for during calculations. Now e.g. phono3py_conversions, amset_conversions etc. are fixed, and a single conversions dictionary is editable via the tprc.yaml, which converts from tp defaults for all quantities.
Init test
Stacked cumkappa
Custom units+
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
V2.0 **BREAKING CHANGES**
bug fixes and clarifications
bug fixes
bug fix fix
"average" is now "norm", old behaviour can be accessed with "mean" "norm" is unchanged
option to show rather than save figures at the command line ability to use the harmonic mean 'average' calculates arithmetic mean, says so specifically in metadata tp.plot.calculate.interpolate more robust
Begin various linting, remove unused imports etc
update tutorialised examples, bug fixes
also stopped enforcing maths in legend labels
renamed tp.data.resolve to tp.data.utilities added tp.data.utilities.merge for merging datasets added "all" option to load functions - this is now the default colourmap generators now work with more colour syntaxes added dimensions to metadata in boltztrap.hdf5 file
cli ztmap can plot pfmaps aswell ztdiff (and pfdiff) added to cli ability to specify alpha for phonons in the cli fixed several bugs in wrt phonons added decorator factories to make cli maintainance easier other bug fixes
added gaussian smearing to dos improved cli maintainability bug fixes updated docs and examples
Docs reformated and expanded Website updated, expanded and interlinked minor bug fixes
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Expanded functions - more functionality, easier use, more robust
More functions - including plotting, data analysis and cosmetic functions
Revamped CLI - more, clearer, maintainable
Overhauled docs - updated, tutorials, interlinking
Rewritten axes - more consistent, customisable, clearer
User-end streamlining - helping with calculation efficiency, easy data retrieval, verbose outputs
Numerous bug fixes, unfixes and refixes