[Pw_forum] data-file.xml is replaced by data-file-schema.xml in develop version

[Paolo Giannozzi]

On Wed, Jul 26, 2017 at 3:48 PM, balabi <balabi at qq.com> wrote:

Dear developers,
>

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
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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