Speed up Vasprun parsing some more#4360
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shyuep merged 5 commits intomaterialsproject:masterfrom Apr 15, 2025
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Thanks. but I don't think we need to use string concat? I believe np.loadtxt would be able to handle the text without concat. |
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Example: |
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Even better, no reshaping needed. |
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Ah yes! Good points. Done ⬆️ |
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Me again.
From further profiling and playing around, I found I could speed up
_parse_vasp_array(one of the main bottlenecks when usingparse_dos = True(default),parse_eigen = True(default) and/orparse_projected_eigen = True(False by default)), usingnumpy's parse from string function.e.g. parsing a SOC defect supercell vasprun via
dopedwith these updates (withparse_projected_eigen=Trueto get eigenvalues/magnetisation) decreases parsing time from ~8.5s to ~4.8s.All changes here should be covered by tests already in the codebase.