Merge pull request #1 from cote3804/jdftx-coords #40
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…arsed energy types
Jdftx coords
fixed cartesian coords in from_jdftxinfile method and added Etot to p…
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Sorry not sure how I missed this! Looks good |
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I added the Bohr conversion on line 769 to
inputs.pyand addedEtotto the energy types injoutstructure.py