ltalirz/upf-schema

An XML schema definition for the Unified Pseudopotential Format of the Quantum Espresso suite

upf-schema

This is an XML schema definition for the Unified Pseudopotential Format v2.0.1 of the Quantum Espresso suite as defined on the QE website and CECAM website

Pseudopotential files can be validated by any standard XML validator. Simply paste the content of the pseudopotential file and the schema upf.xsd on an online XML validator.

The schema contains the documentation provided by the format and a documentation of the format can be generated automatically from it via the standard UNIX tool xsltproc

bash generate.sh

For the layout of the documentation, I am currently using the xs3p stylesheet but in the future, it may be convenient to design our own.

Contents

• C.pbe-hgh.UPF The PP against which I am checking the schema at the moment
• upf.xsd The XML schema definition
• generate.sh The script to generate the documentation using xsltproc
• upf.html The documentation generated by ./generate.sh

upf-schema's Issues

Hey from Georgia Tech!

Hey dude, this is Alexandr (Sasha) from Georgia Tech. I'm currently at EPFL at a CECAM dev. workshop.

How are you?

I'm reading PROBLEMS.md and GOD DAMMIT!!! :D

Stay in touch,
Alexandr

Towards UPF v. 2.1.0: Replace upf-logical with xs:logical

No reason to keep Fortran .true./.false.

Per XML Schema [1]:

3.2.2.1 Lexical representation
An instance of a datatype that is defined as ·boolean· can have the following legal literals {true, false, 1, 0}. 

3.2.2.2 Canonical representation
The canonical representation for boolean is the set of literals {true, false}.

[1] http://www.w3.org/TR/xmlschema-2/#boolean

What I propose

OK! It's HELL over there, BUT,

I propose do this:

1. Fork QE from https://github.com/QEF/q-e
2. Link QE with FoX (http://www1.gly.bris.ac.uk/~walker/FoX/) Fortran 95, no dependencies, BSD license:
   • this includes introducing the QE configure-time flag:
     ./configure --with-fox
3. Rewrite the 'Modules/read_upf_v2.f90' to use FoX_sax (http://www1.gly.bris.ac.uk/~walker/FoX/DoX/FoX_sax.html), now it uses iotk ability to parse XML-similar format :)

Let me know,
Sasha

Towards UPF v. 2.1.0: Replace/remove .INDEX in the name with index attribute

No need to keep these weird names.

Also schema should simplify, example:

<xs:element name="PP_NONLOCAL">
    <xs:annotation>
      <xs:documentation>
        Content of this section depends on several settings in PP_HEADER.
      </xs:documentation> 
    </xs:annotation>
    <xs:complexType>
      <xs:sequence>
        <xs:element name="PP_BETA" minOccurs="0" type="upf-PP_BETA"/>
        <xs:element ref="PP_DIJ"/>
        <xs:element ref="PP_AUGMENTATION" minOccurs="0"/>
      </xs:sequence>
    </xs:complexType>
  </xs:element>