[ATOMS] in caps in molden file does not read the atoms

Juanes · November 15, 2024, 5:03pm

A small but slightly annoying situation with the molden files that come out of CFour. The [Atoms] section is written in all caps and Avogadro seems to not recognize the structure. Try to open the attached file.
ATOMS_CAPS.out (514.8 KB)

Juanes · November 15, 2024, 5:06pm

The following file, where all I have done is re-write [ATOMS] to [Atoms] opens fine. Would it be possible to allow Avogadro to be case insensitive with the molden sections?
Atoms.out (514.8 KB)

ghutchis · November 15, 2024, 5:11pm

Sure, that’s an easy fix:

github.com/OpenChemistry/avogadrolibs

Handle upper-case [ATOMS] line in Molden files from Cfour

OpenChemistry:master ← ghutchis:case-insensitive-molden

opened 06:11PM - 15 Nov 24 UTC

ghutchis

+16 -6

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