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steabert / molpy

Molcas wavefunction assistent
GNU General Public License v2.0
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[Molden Format] #6

Closed felixplasser closed 8 years ago

felixplasser commented 8 years ago

Hi, another small request: jmol is only able to parse Molden format files if the header says [Molden Format] penny (and regular Molcas) write it all in capitals [MOLDEN FORMAT] which causes jmol to crash.

Is it ok, to use the first version, since this also agrees with the official Molden Format http://www.cmbi.ru.nl/molden/molden_format.html

Thanks

steabert commented 8 years ago

Absolutely, thanks! The version I wrote was based on what I could derive from the internal Molcas Fortran code. I didn't think the headers would be case sensitive (as my molden worked with these files). At the top of the specification, they do use also uppercase characters. Anyway, I will fix it using the headers that are mentioned in each separate section.