Merge July updates from JJPS

openmopac / mopac

Molecular Orbital PACkage

http://openmopac.net

GNU Lesser General Public License v3.0

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Merge July updates from JJPS #169

Closed godotalgorithm closed 11 months ago

godotalgorithm commented 11 months ago

A few very minor fixes and changes. The default for PDB file outputs has been changed to use "new" atom labels, which have been part of the official PDB standard since around 2007.

Status

[x] Ready for merge

godotalgorithm commented 11 months ago

This update has uncovered a bug in the new PDB3 label implementation (duplicate hydrogen atom labels) from failed tests that is delaying the merging temporarily.