[Pw_forum] data-file.xml is replaced by data-file-schema.xml in develop version
p.giannozzi at gmail.com
Thu Jul 27 18:34:52 CEST 2017
On Wed, Jul 26, 2017 at 3:48 PM, balabi <balabi at qq.com> wrote:
messages to developers should be sent to q-e-developers at qe-forge.org
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
> 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 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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