On Wed, Jul 26, 2017 at 3:48 PM, balabi <[email protected]> wrote: Dear developers, >
messages to developers should be sent to [email protected] I recently cloned developer version from https://github.com/QEF/q-e . > I found that the generated files in tmp folder by this developer > version is different from 6.1 version > you may still use the old format by compiling with -D__OLDXML I used to extract information from "data-file.xml" for data > postprocessing. But now the organization and most of the tag names are very > different in "data-file-schema.xml". What is more, information in new > "data-file-schema.xml" are not as complete as that in "data-file.xml". > quite the opposite: many important pieces of information were missing in the old format > For example, in old "data-file.xml", the unit of > reciprocal_lattice_vectors is specified in tag as "2 Pi /a" which is very > clear, but there is no such info in new "data-file-schema.xml". > all quantities are in atomic (Hartree) units So why change the xml structure? > because the previous one wasn't satisfactory and had no "schema" for syntax checking > And I want to know if data-file.xml will be replaced by > data-file-schema.xml in future released version? > the old I/O will be deleted only after the release of the next version If so, of I think "data-file-schema.xml" may need some elaboration. > feel free to elaborate on this, but please remember that the format of I/O files must fit everybody's need, not just yours, and that writing and implementing specifications for the new xml and data files is a major pain in the *** Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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