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Commit 6ce39d56 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

number_of_electrons must be an array, not a number... do not parse in the...

number_of_electrons must be an array, not a number... do not parse in the moment.  Update scala tests adding smeagol stuff.
parent 9ed043f6
......@@ -553,8 +553,9 @@ def get_input_matcher():
context.multi_sm('auto_unit_cell_ang',
r'siesta: Automatic unit cell vectors \(Ang\):',
r'siesta:\s*(\S+)\s*(\S+)\s*(\S+)'),
SM(r'Total number of electrons:\s*(?P<number_of_electrons>\S+)',
name='nelectrons'),
# XXX must be an array with number of spin channels!
#SM(r'Total number of electrons:\s*(?P<number_of_electrons>\S+)',
# name='nelectrons'),
])
return m
......
......@@ -27,6 +27,7 @@ object SiestaParser extends SimpleExternalParserGenerator(
"${mainFilePath}"),
resList = Seq(
"parser-siesta/main.py",
"parser-siesta/inputvars.py",
"parser-siesta/util.py",
"parser-siesta/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",
......
......@@ -34,5 +34,23 @@ object SiestaParserSpec extends Specification {
"test Fe with json" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/Fe/out", "json") must_== ParseResult.ParseSuccess
}
"test MgO with json-events" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/MgO/out", "json-events") must_== ParseResult.ParseSuccess
}
"test MgO with json" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/MgO/out", "json") must_== ParseResult.ParseSuccess
}
"test smeagol-Au-leads with json-events" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/smeagol-Au-leads/Au.out", "json-events") must_== ParseResult.ParseSuccess
}
"test smeagol-Au-leads with json" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/smeagol-Au-leads/Au.out", "json") must_== ParseResult.ParseSuccess
}
"test smeagol-Au-scregion with json-events" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/smeagol-Au-scregion/Au.out", "json-events") must_== ParseResult.ParseSuccess
}
"test smeagol-Au-scregion with json" >> {
ParserRun.parse(SiestaParser, "parsers/siesta/test/examples/smeagol-Au-scregion/Au.out", "json") must_== ParseResult.ParseSuccess
}
}
}
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