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bskinn / opan

Open Anharmonic
MIT License
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OpenBabel XYZ generator #72

Open bskinn opened 8 years ago

bskinn commented 8 years ago

Would be highly useful to be able to generate, e.g., .xyz files rotated to some sort of particular orientation, as well as just to write OpenBabel files in general.

Anticipate siting in opan.utils, perhaps opan.utils.symm. Probably not good to embed inside OpanXYZ? Or, might be good to require creation of an OpanXYZ first, as sort of a proofing mechanism? But, can't generate a multi-geometry OpanXYZ from data input right now, only from file. So, probably want it to be standalone.

Probably want clobber and append optional parameters.

bskinn commented 7 years ago

Probably better to create a new subpackage, utils.xyz, perhaps, to house this functionality, and the related of #73.

inertia.ctr_geom could then make use of them, as well as utils.symm.

bskinn commented 7 years ago

When implementing, include the option for a "divider" line, so as to enable output of, e.g., the ORCA .allxyz format.