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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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Fixed bug in `makeStr.py`. #82

Closed wsmorgan closed 5 years ago

wsmorgan commented 5 years ago

The code was adding an extra coordinate to the atomic basis vectors when the location could only hold a singe element:

  0.0000000       0.0000000       0.0000000        # d01 d-vector, labels: 0

This was fixed by forcing the vectors to be of length 3, i.e., dropping the extra coordinate if it exist.

wsmorgan commented 5 years ago

Also fixes issue reported in #78