Custom units+ #26
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Custom units+ #26
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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
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tp.data.save).xxx_conversionsare now uneditable, and insteadconversionsin thetprc.yamlis used for all codes.tp.calculate(this can be switched off).tp.calculate.AMSETfor k-point weighting and Fermi–Dirac differential.tp.plot.frequency.cumkappaso limits can be selected intelligently.