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tfgg / magres-format

Code for parsing CCP-NC ab-initio magnetic resonance file format and processing ab-initio magnetic resonance parameters. Maintained by Tim Green (timothy.green@gmail.com).
http://tfgg.me/magres-python/
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Castep conversion parser fails to treat atom labels properly #1

Closed tfgg closed 11 years ago

tfgg commented 11 years ago

Issue:

convertoldmagres.py gives no atomic positions when given old castep .magres file with ion labels.

How to replicate:

Give convertoldmagres.py a .magres file where some atoms have labels.

Fix:

Treat labels properly in parser.

tfgg commented 11 years ago

Fixed.