Chargemol fixes for VASP POTCAR 64#4545
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shyuep merged 4 commits intomaterialsproject:masterfrom Feb 18, 2026
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Hi @esoteric-ephemera, it looks good to me. Thanks! |
shyuep
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Nov 15, 2025
| if not any(k in line for k in CHGMOL_BAD_POTCAR_KEYS) | ||
| ) | ||
| ) | ||
| f.seek(0) |
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Not sure what this seek is intended to do?
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The seek is needed upon reopening the temp file or the cursor might stay at the tail of the file rather than the head
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DDEC6 / chargemol is incompatible with PBE / LDA 64 POTCARs because of the SHA and COPYR tags. Adds some workarounds to:
@rul048 @kenko911 can you take a look at if this looks OK to you?