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Manual integration of the ase code from @ajmedford #50

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Manual integration of the ase code from @ajmedford #50

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@maxhutch maxhutch commented Aug 11, 2017

Changes:

  • Use ase to parse input and output files to get atoms

Bugfixes:

  • Relaxation runs had Bohr/Angstrom conversion factor erroneously added

@maxhutch
Using ase to parse input and output files
eab5b23 
It looks like there was a bug in the old parsing code for relaxations
that erroneously muliplied the Bohr/Angstrom ratio into the cell
shape
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