wien2k_parser_in2.py 2.41 KB
Newer Older
1
2
3
4
5
6
7
from builtins import object
import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import os, sys, json

Daria Tomecka's avatar
Daria Tomecka committed
8
9
10
11
12
13

################################################################
# This is the subparser for the WIEN2k input file (.in2)
################################################################


14
class Wien2kIn2Context(object):
15
    """context for wien2k In2 parser"""
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40

    def __init__(self):
        self.parser = None

    def initialize_values(self):
        """allows to reset values if the same superContext is used to parse different files"""
        pass

    def startedParsing(self, path, parser):
        """called when parsing starts"""
        self.parser = parser
        # allows to reset values if the same superContext is used to parse different files
        self.initialize_values()


# description of the input
def buildIn2Matchers():
    return SM(
    name = 'root',
    weak = True,
    startReStr = "",
        sections = ["section_run", "section_method"],
    subMatchers = [
#        SM(name = 'systemName',
#          startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
Daria Tomecka's avatar
Daria Tomecka committed
41
42
43
44
45
        SM(r"\s*(?P<x_wien2k_in2c_switch>[A-Z]+)\s*.*"),
        SM(r"\s*(?P<x_wien2k_in2c_emin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_ne>[-+0-9.]+)\s*(?P<x_wien2k_in2c_espermin>[-+0-9.]+)\s*(?P<x_wien2k_in2c_esper0>[-+0-9.]+)\s*.*"),
        SM(r"\s*(?P<smearing_kind>[A-Z]+)\s*\s*(?P<smearing_width>[-+0-9.]+)\s*.*"),
        SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX")

46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
    ])

def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
    """Sets the caching level for the metadata.

    Args:
        metaInfoEnv: metadata which is an object of the class InfoKindEnv in nomadcore.local_meta_info.py.
        CachingLvl: Sets the CachingLevel for the sections k_band, run, and single_configuration_calculation.
            This allows to run the parser without opening new sections.

    Returns:
        Dictionary with metaname as key and caching level as value.
    """
    # manually adjust caching of metadata
    cachingLevelForMetaName = {
                               'section_run': CachingLvl,
                               'section_method': CachingLvl
                              }
    return cachingLevelForMetaName

# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json