Fix Vasprun.get_potcars search method; tweak fake POTCARs
#3587
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janosh
reviewed
Jan 27, 2024
pymatgen/io/vasp/inputs.py
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| @@ -272,6 +272,7 @@ def from_file(cls, filename, check_for_potcar=True, read_velocities=True, **kwar | |||
| [get_el_sp(n) for n in names] # ensure valid names | |||
| except Exception: | |||
| names = None | |||
| print("shitfucker", names, dirname, filename) | |||
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LOL I am losing it over here. Legit have tears in my eyes 🤣
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Ahhhhhh I'm so sorry! I was maybe working a bit too fast lol
janosh
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janosh
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Jan 27, 2024
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The main change here is to correct the
update_potcar_specmethod ofVasprunfound by @Andrew-S-Rosen in issue #3586. SpecifyingVasprun("vasprun.xml")would not find POTCARs, but specifying the leadingVasprun("./vasprun.xml")would. That has been corrected.Other fixes:
io/test_outputs.TestVasprun.test_parse_potcar_cwd_relativePotcarSingle.TITEL