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Quantum ESPRESSO versions

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Marnik Bercx edited this page Jan 18, 2025 · 3 revisions

On this page we describe how to manage support for different versions of Quantum ESPRESSO.

Adding support

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

To add support for a new Quantum ESPRESSO version, execute the following steps:

  1. Add the new .xsd schema to the parsers/parse_xml/schemas folder.
  2. Run the pw.x code of the Quantum ESPRESSO version you want to support for a minimal examplem make sure the exit code is zero and that there are no reports in the logs regarding XML validation issues etc.
  3. 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>.
  4. Add a line with the schema version/date to the xml_format parameter in the pytest.mark.parametrize decorator of the test_pw_default_xml test of the pw.x test suite and run the test. Note that even if the test is correctly set up, the first run might still fail because the data_regression fixture needs to create the YAML file that it needs to compare future parsing results with.
  5. Update the compatibility matrix to indicate the Quantum ESPRESSO support.

Dropping support

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

Legacy

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.

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