[ESTEST] #36: pymatgen TypeError

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Team ESTEST

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Nov 15, 2012, 4:28:32 PM11/15/12

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#36: pymatgen TypeError
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Reporter: yuangm | Owner: yuangm
Type: defect | Status: new
Priority: major | Milestone:
Component: component1 | Version: 1.5.1
Keywords: |
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Highly reproducible but in pymatgen_band_structure_plot plugin "TypeError:
cannot concatenate 'str' and 'NoneType' objects". See attached sample
input file.

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Ticket URL: <http://estest.ucdavis.edu/trac/ticket/36>
ESTEST <http://estest.ucdavis.edu>
Validation and verification for electronic structure tools

Team ESTEST

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Nov 15, 2012, 5:49:53 PM11/15/12

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Comment(by yuangm):

This may have to do with pymatgen's treatment of k-points that are not on
the symmetry lines as well as the order the k-points that are on the
symmetry lines appear. This plugin seems to work with Quantum Espresso
output which has a 1-1 mapping between the input k-points and the symmetry
path. This is in general not the case with other codes such as Qbox which
will include non-symmetry line k-points such as for the sample k-grid.
Additionally, the k-points can occur in any order.