1st version: program name metadata

parent d422d711
...@@ -22,39 +22,59 @@ class ElkContext(object): ...@@ -22,39 +22,59 @@ class ElkContext(object):
self.initialize_values() self.initialize_values()
# description of the input # description of the input
mainFileDescription = SM( mainFileDescription = \
name = 'root', SM(name = "root matcher",
weak = True, startReStr = "",
startReStr = "", weak = True,
subMatchers = [ subMatchers = [
SM(name = 'newRun', SM(name = "header",
startReStr = r"\s*:LABEL[0-9]+: using WIEN2k_(?:[0-9.]+) \(Release (?:[0-9/.]+)\) in ", startReStr = r"\s*\|\s*Elk\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
repeats = True, fixedStartValues={'program_name': 'elk', 'program_basis_set_type': '(L)APW+lo' },
required = True, sections = ["section_run", "section_method"],
forwardMatch = True, subMatchers = [
sections = ['section_run', 'section_method', 'section_system', 'section_single_configuration_calculation'], SM(name = 'input',
subMatchers = [ startReStr = r"\|\sStarting initialization",
SM( endReStr = r"\|\sEnding initialization",
name = 'header', sections = ['section_system']
startReStr = r"\s*:LABEL[0-9]+: using WIEN2k_(?P<x_wien2k_version>[0-9.]+) \(Release (?P<x_wien2k_release_date>[0-9/.]+)\) in ", ),
sections=["x_wien2k_header"], ])
fixedStartValues={'program_name': 'WIEN2k', 'program_basis_set_type': '(L)APW+lo' }
), SM(
name = "scf iteration",
startReStr = r"\s*:ITE(?P<x_wien2k_iteration_number>[0-9]+):\s*[0-9]*. ITERATION",
sections=["section_scf_iteration"],
repeats = True,
subMatchers=[
SM(r":NATO :\s*(?P<x_wien2k_number_of_independent_atoms>[0-9]+)INDEPENDENT AND\s*(?P<x_wien2k_total_atoms>[0-9]+)\s*TOTAL ATOMS IN UNITCELL"),
SM(r"\s*SUBSTANCE: (?P<x_wien2k_system_name>.*)"),
SM(r":POT\s*:\s*POTENTIAL OPTION\s*(?P<x_wien2k_potential_option>[0-9]+)"),
SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume__angstrom3>[0-9.]+)")
]
)
]
)
]) ])
#mainFileDescription = SM(
# name = 'root',
# weak = True,
# startReStr = "",
# subMatchers = [
# SM(name = 'newRun',
# startReStr = r"\s*:LABEL[0-9]+: using WIEN2k_(?:[0-9.]+) \(Release (?:[0-9/.]+)\) in ",
# repeats = True,
# required = True,
# forwardMatch = True,
# sections = ['section_run', 'section_method', 'section_system', 'section_single_configuration_calculation'],
# subMatchers = [
# SM(
# name = 'header',
# startReStr = r"\s*:LABEL[0-9]+: using WIEN2k_(?P<x_wien2k_version>[0-9.]+) \(Release (?P<x_wien2k_release_date>[0-9/.]+)\) in ",
# sections=["x_wien2k_header"],
# fixedStartValues={'program_name': 'WIEN2k', 'program_basis_set_type': '(L)APW+lo' }
# ), SM(
# name = "scf iteration",
# startReStr = r"\s*:ITE(?P<x_wien2k_iteration_number>[0-9]+):\s*[0-9]*. ITERATION",
# sections=["section_scf_iteration"],
# repeats = True,
# subMatchers=[
# SM(r":NATO :\s*(?P<x_wien2k_number_of_independent_atoms>[0-9]+)INDEPENDENT AND\s*(?P<x_wien2k_total_atoms>[0-9]+)\s*TOTAL ATOMS IN UNITCELL"),
# SM(r"\s*SUBSTANCE: (?P<x_wien2k_system_name>.*)"),
# SM(r":POT\s*:\s*POTENTIAL OPTION\s*(?P<x_wien2k_potential_option>[0-9]+)"),
# SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume__angstrom3>[0-9.]+)")
# ]
# )
# ]
# )
# ])
# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json # loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
parserInfo = { parserInfo = {
......
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