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(i) --efermi (-E) setting Fermi energy "by hand"
- preferable options as the one read from vasprun.xml
may **not** be correct for spagetti calculations;
(ii) --labels "A B C", labeling high-symmetry points on the band plot.
Usage of LaTeX commands enabled;
TODO: guarding of LaTeX usage for systems with no LaTeX installed
Though the tabs existed before their names were changed after Sergiu Arapan's (https://staff.vsb.cz/ARA0013) complaint.
…\' calculations result in a wrong value) and an exception for a ValueError raised when total dos is being plotted, while vasprun.xml does not contain any data on projected dos
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(i)
--fermiEnergycommand-line argument: As the spaghetti calculations usually do not calculate the Fermi energy properly, for precise analysis, the data from the full Brillouin zone integration is necessary. It is now done only for Band and DOS plots. TODO: use it in all evaluations.(ii)
--point-tagscommand-line argument: labeling of the high symmetry points in the spaghetti band-plot.(iii)
.gitignorefile set to thePythonstandard.(iv) Physical and mathematical constants use the
scipy.constantsmodule. TODO: Check the speed of light (is it in cm/s?).(v) I've added an exception when the user plots total DOS, while the
vasprun.xmldoes not contain the projected DOS.