merrygoat
commented
6 years ago Since there is no strongly defined standard, I would favor remaining as flexible as possible when reading XYZ files.
The extened XYZ format you mention is specified here, http://libatoms.github.io/QUIP/io.html#module-ase.io.extxyz yet I don't believe that this is a widely adopted standard. I would argue that our currently adopted standard is by far the most widespread one, being the original standard developed for XMOL: http://www.carc.unm.edu/~chem/xmol/xmol.html
Having said this, our informal adopted standard is not documented. I will specify the definition current implementation in the documentation.
It would be good to have a standard format for xyz type files.
The dinosaur approach of VMD has that the line after N can be anything. This is the situation as it stands, although an earlier version used PDB format.
Ovito uses an enriched xyz format, which is presumably compatible with the format above (but we could read in much that is in the *.in files etc, from the coordinate files.