Develop #32
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Develop #32
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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.
add command line boltztrap interface
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+
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
fix legend bugs
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
V2.0 **BREAKING CHANGES**
bug fixes and clarifications
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V2.0 updates