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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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XYZ #276

Closed maxsw2 closed 2 years ago

maxsw2 commented 2 years ago

Hi,

I am new to AUTO-FOX, but it seems that I can not transfer the file onto MultiMolecule.

mol = FOX.MultiMolecule.from_xyz("oxygens.xyz") oxygens.txt

A non-integer number of molecules was found in 'oxygens.xyz'; mol count: 11.000056414306668

I do not really understand this error because the my xyz is in a correct format. Any help would be appreciated.

BvB93 commented 2 years ago

Hi @maxsw2,

There are currently two trailing empty lanes at the end of the .xyz file, removing them should resolve the issue. In the future it might be worthwhile to make the .xyz parser a bit less strict, but for now the fix above should do the trick.