[DFTB-Plus-User] a bug in dptools-0.1

[Ivan Rostov]

To developers of the DPTools:

there is a bug in xyz.py (lines 54-55) causing the numeration of 
elements starts from 0 rather than from 1, when doing conversion of 
coordinates from xyz to gen format with xyz2gen. To fix it, the 
subtraction of 1 must be removed, i.e.,

as is:
                 speciedict[species] = len(specienames) - 1
                 indexes[ii] = len(specienames) - 1
fix:
                 speciedict[species] = len(specienames)
                 indexes[ii] = len(specienames)


Ivan

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Dr Ivan Rostov
ANU Supercomputer Facility
Leonard Huxley Bldg #56
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The Australian National University
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T: +61 2 6125 8864
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E: Ivan.Rostov at anu.edu.au
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