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Quantum ESPRESSO versions
On this page we describe how to manage support for different versions of Quantum ESPRESSO.
Since v6.0, Quantum ESPRESSO has introduced an XML output format with corresponding schemas provided as .xsd (XML schema definition) files.
These can be found at:
https://github.com/QEF/qeschemas
Adding support for a new Quantum ESPRESSO version typically only requires that you add the new .xsd schema to the parsers/parse_xml/schemas folder.
To test the new schema, run the pw.x code of the Quantum ESPRESSO release for a minimal example and add the aiida.out and data-file-schema.xml files to the tests/parsers/fixtures/pw folder, in a new folder called default_xml_<schema_date>.
Starting from version 4.0 of the plugin, we will adopt a new support policy, where we will only support the last three minor versions of Quantum ESPRESSO. Older versions are supported up to a maximum of two years.
Dropping support for a version means:
- we will no longer perform fixes related to an unsupported version.
- version-specific code (e.g. for parsing) is removed
Below is a table which describes the Quantum ESPRESSO XML file support for aiida-quantumespresso<4.
| QE version |
aiida-quantumespresso<4.0 support |
|---|---|
| < 5.0 | Not supported |
| 5.0 to 5.4 | Legacy support [1] |
| 6.0 to 6.3 | Supported (only old XML output)[2] |
| 6.4 | Supported. |
[1]: These versions were originally compatible, but are not continuously tested any more; therefore their compatibility is not guaranteed. We will accept pull requests to maintain or improve compatibility with these versions.
[2]: A new XML output format has been introduced in version 6.0 of QE, and it became the default in version 6.2. To revert to the old format in versions 6.2 to 6.3, you must either run ./configure with the option --disable-xml, or add -D__OLDXML to MANUAL_FLAGS in make.inc before running make.