~nickpapior/siesta/4.1-naive-aux-cell

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  • Committer: Alberto Garcia
  • Author(s): Yann Pouillon
  • Date: 2018-05-30 09:06:35 UTC
  • mfrom: (920.1.3 4.1-yaml)
  • Revision ID: albertog@icmab.es-20180530090635-feh5sla200awhxuc
YAML infrastructure for output testing

(By Yann Pouillon)

The implementation consists of:

* A simple hook in siesta.F to call the siesta_write_yaml routine
in module Src/m_io_yaml.F90.

* A YAML reference directory: Tests/YAML_Refs/
  (currently populated by just three token examples)

* A post-processing script: Tests/Scripts/yaml_compare.py

* A configuration file  Tests/siesta-testsuite.yml

See Docs/yaml_tests/README for more information.

Notes

- Only energies are processed in this initial implementation.
- The post-processing script depends on ruamel.yaml (pip install [--local] ruamel.yaml)
- SIESTA does not require LibYAML to emit YAML files






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