Example Files for xyz

[Sulstice]

To reach a wider audience - it would be helpful to have a wider set of example files otherwise I am digging through your test directory.

Some folk, and I picked this up from MDAnalysis will come with prepared files within the package. You can choose to include yours in there for the example in the Coordination and Numbers and Sphere's page.

alanine-glycine.xyz

If someone isn't familiar with the xmol format it is also worth it to place in there as well in the docs - you could also link to the test file but most folk don't wanna flood the system with another file they have to coordinate - they like it compartmentalized.

[f3rmion]

Hi @Sulstice,

I have expanded the examples and linked to the xmol Wikipedia page.
Furthermore, I linked to the MolPol135 benchmark set that I have extracted recently from the literature.
All geometries are optimized at the CAM-B3LYP-D3(B)/def2-TZVP level of theory and available in an xmol format.

JOSS