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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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How can I shorten time of make band structure? #251

Closed 91bsjun closed 9 years ago

91bsjun commented 9 years ago

--- CODE --- run = Vasprun(pwd+"/Band-DOS/vasprun.xml",parse_projected_eigen = True) bands = run.get_band_structure(pwd+"/Band-DOS/KPOINTS",efermi = dosrun.efermi,line_mode = True) plotter = BSPlotterProjected(bands) graph = plotter.get_elt_projected_plots_color() --- CODE end ---

when I use small vasprun.xml (500KB~1MB) , It takes few seconds. But If size of vasprun.xml file is big (about 20MB ?), it takes so long time.. 3~4 minutes How can I shorten time?? Can pymatgen use python multiprocessing or Parallel Python ?? Thanks

gVallverdu commented 9 years ago

Hi I got the same issues with large numbers of Kpoints or huge vasprun.xml files (several hundred of Mo). I guess there are too many xml tags/attribute in the file. In that cases I used Poscar class instead. I am working on it because, for the moment, that class does not return an electronic_strucure.Band object. Moreover there is a bug because in the case of spin polarized calculations, because only beta bands are returned.

I will push a commit about that quickly. I wrote the code but I need time to check the band structure object and compare two objects extracted from Vasprun or Procar class.

shyuep commented 9 years ago

I have added a BSVasprun class. Use it if you are only parsing a vasprun.xml for bandstructures. It is at least 2-3x faster.

I am closing this issue.