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Committer:
Alberto Garcia
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Author(s):
Yann Pouillon
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Date:
2018-05-30 09:06:35 UTC
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mfrom:
(920.1.3 4.1-yaml)
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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