lp:libpspio/0.1

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258. By Yann Pouillon on 2014-07-22

Set version number to 0.1.0

257. By micael on 2012-09-14

 * Taggin version 0.1. This is the first version of Libpspio that was successfuly used to parse a pseudopotential in an actual DFT calculation.

256. By micael on 2012-09-06

 * Updated the fc_integer macro to an improved version.

255. By micael on 2012-09-06

 * Changed Fortran module and routine name scheme for greater consistency and to be more compact.
 * Separated the pspdata initialization between "init" and "read". "init" initializes all components of pspdata to null values, while "read" fills pspdata with the data read from a pseudopontential file. This ensures all components of pspsdata can be safely accessed.
 * Properly implemented the UNKNOWN file format option.
 * Removed the atomic routines from pspio_pspdata that were in fact accessing components of other types. This was not really necessary for codes written in C, as the definition of those types is available in the corresponding headers, and for codes written in Fortran this will be handled by the Fortran interface.

254. By micael on 2012-08-31

 * Started implementation of Fortran interface.
 * Added macro to determine Fortran integer type.
 * Added macros to deal with Fortran strings.

253. By micael on 2012-08-22

 * Implemented final UPF section: PP_INFO.
 * Renamed the "title" component of pspdata_t to "info".
 * Renamed the upf_tag functions to have a more consistent naming scheme.

252. By micael on 2012-08-22

 * Added writing of PP_ADDINFO section.
 * Corrected several problems when reading UPF files.
 * Added more atomic functions.

251. By micael on 2012-08-22

 * Completed UPF write of the PP_HEADER and PP_NONLOCAL sections.

250. By micael on 2012-08-22

 * Removed commented code.

249. By micael on 2012-08-21

 * More work on the implementation of the UPF format.
 * Corrected reading and writing of UPF data when the number of points is not a multiple of 4.
 * Corrected the way to get the xc identifiers for UPF format.
 * Started taking into account the units in the UPF format.