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brettbode / wxmacmolplt

wxMacMolPlt is a graphical user interface principally for the GAMESS program
https://brettbode.github.io/wxmacmolplt/
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Energy parse option for XMol files #130

Closed brettbode closed 3 years ago

brettbode commented 3 years ago

this is about Xmol style XYZ files: if the LABEL line (the 2nd line) is a number, would it be possible to interpret it as energy and generate the energy plot?

with best wishes,

Mariusz

brettbode commented 3 years ago

Checked in code that adds this feature and documents it in the files documentation.