Commit 47683a29 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added brillouin zone metadata

parent c475148e
from builtins import object
import setup_paths
import numpy as np
from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
......@@ -28,55 +29,21 @@ mainFileDescription = \
weak = True,
subMatchers = [
SM(name = "header",
startReStr = r"\s*\|\s*Elk\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
startReStr = r"\s*\|\s*Elk version\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
fixedStartValues={'program_name': 'elk', 'program_basis_set_type': '(L)APW+lo' },
sections = ["section_run", "section_method"],
subMatchers = [
SM(name = 'input',
startReStr = r"\|\sStarting initialization",
endReStr = r"\|\sEnding initialization",
sections = ['section_system']
),
startReStr = r"\|\sGroundi\-state run starting from atomic densities\s\|\s",
endReStr = r"\|\sDensity and potential initialised from atomic data\s",
sections = ['section_system'],
subMatchers = [
SM(r"\s*Unit cell volume\s*:\s*(?P<x_elk_unit_cell_volume__bohr3>[-0-9.]+)"),
SM(r"\s*Brillouin zone volume\s*:\s*(?P<x_elk_brillouin_zone_volume__bohr_3>[-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
parserInfo = {
"name": "Elk"
}
......
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