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Support xyz format?

Open hainm opened this issue 6 years ago • 1 comments

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

hainm avatar May 03 '19 16:05 hainm

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!

fredludlow avatar Jun 10 '19 10:06 fredludlow