ngl
ngl copied to clipboard
Support xyz format?
Hi, currently NGL does not support .xyz format yet (It's kind of free format). This format is popular (?) in several packages (e.g: psi4, qcelemental, ase). https://en.wikipedia.org/wiki/XYZ_file_format
Example:
3
water
H 0.7838370000 -0.4922360000 -0.0000000000
O -0.0000000000 0.0620200000 -0.0000000000
H -0.7838370000 -0.4922360000 -0.0000000000
Good idea, I won't have time in the near future but it would make a good first PR if anyone else out there wants to get involved!