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SPARC-X / SPARC-X-API

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Bug in reading geopt results for RELAX_FLAG: 2 #19

Closed ltimmerman3 closed 1 year ago

ltimmerman3 commented 1 year ago

https://github.com/SPARC-X/sparc-dft-api/blob/3a320c28b10c4eb6519016400119e9587b3b11f5/sparc/io.py#L457

This automatically throws an error if 'positions' is not in the result. However, when relaxing the cell (RELAX_FLAG: 2), the positions are not included in the geopt file (scaled position remains constant).

alchem0x2A commented 1 year ago

yup, good catch! if the calculation is meant to be run by the API I'll make sure the PRINT_ATOM is always set. but for backward compatibility (if results from manual inpt are parsed) I'll make the scaled positions retrieved from ion.

alchem0x2A commented 1 year ago

added a fix in #25