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Commit d820a7fd authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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dos + tests

parent 53870bbf
Pipeline #6710 passed with stage
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    parser/parser-elk/elk_parser_dos.py deleted 100644 → 0
    View file @ 53870bbf
    import xml.sax
    import logging
    class DosHandler(xml.sax.handler.ContentHandler):
    def __init__(self, backend):
    self.backend = backend
    self.dosSectionGIndex = -1
    self.inDos = False
    def endDocument(self):
    pass
    def startElement(self, name, attrs):
    if name == "dos":
    self.dosSectionGIndex = self.backend.openSection("x_exciting_section_dos")
    self.inDos = True
    elif name == "point" and self.inDos:
    self.backend.addValue("x_exciting_dos_value",float(attrs.getValue('dos')))
    self.backend.addValue("x_exciting_dos_energy",float(attrs.getValue('e')))
    # attrDict={}
    # for name in attrs.getNames():
    # attrDict[name] = attrs.getValue(name)
    # logging.error("start element %s attr %s", name, attrDict)
    def endElement(self, name):
    if name == 'dos':
    self.inDos = False
    self.backend.closeSection("x_exciting_section_dos",self.dosSectionGIndex)
    self.dosSectionGIndex = -1
    # logging.error("end element %s", name)
    def startElementNS(self, name, qname, attrs):
    attrDict={}
    for name in attrs.getNames():
    attrDict[name] = attrs.getValue(name)
    logging.error("start element %s ns %s attr %s", name, qname, attrDict)
    def endElementNS(self, name, qname):
    logging.error("end element %s ns %s", name, qname)
    def characters(self, content):
    pass
    def parseDos(inF, backend):
    handler = DosHandler(backend)
    logging.error("will parse")
    xml.sax.parse(inF, handler)
    logging.error("did parse")
    parser/parser-elk/out deleted 100644 → 0
    View file @ 53870bbf
    [{
    "type": "nomad_parse_events_1_0",
    "mainFileUri": "file://../../test/examples/GaAs/INFO.OUT",
    "parserInfo": {
    "name":"Elk"
    },
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    "metaName":"section_run"
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    "event":"openSection",
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    "metaName":"section_method"
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    "event":"addValue",
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    "metaName":"program_version",
    "value":"4.0.15"
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    "event":"addValue",
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    "metaName":"program_basis_set_type",
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    "metaName":"x_elk_section_lattice_vectors"
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    "metaName":"x_elk_geometry_lattice_vector_z",
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    }, {
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    "metaName":"simulation_cell",
    "value":[
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