diff --git a/wien2kparser/metainfo/wien2k.py b/wien2kparser/metainfo/wien2k.py
index c18d0401443734648e668989ec688b662bc970d8..e7752aeba500205520469411cd8b7cde1200c60f 100644
--- a/wien2kparser/metainfo/wien2k.py
+++ b/wien2kparser/metainfo/wien2k.py
@@ -687,54 +687,54 @@ class section_method(public.section_method):
''',
a_legacy=LegacyDefinition(name='x_wien2k_rkmax'))
- x_wien2k_in2c_switch = Quantity(
+ x_wien2k_in2_switch = Quantity(
type=str,
shape=[],
description='''
- switch, in in2c between (TOT,FOR,QTL,EFG,ALM,CLM,FERMI)
+ switch, in in2 between (TOT,FOR,QTL,EFG,ALM,CLM,FERMI)
''',
- a_legacy=LegacyDefinition(name='x_wien2k_in2c_switch'))
+ a_legacy=LegacyDefinition(name='x_wien2k_in2_switch'))
- x_wien2k_in2c_emin = Quantity(
+ x_wien2k_in2_emin = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
- lower energy cut-off for defining the range of occupied states; in in2c
+ lower energy cut-off for defining the range of occupied states; in in2
''',
- a_legacy=LegacyDefinition(name='x_wien2k_in2c_emin'))
+ a_legacy=LegacyDefinition(name='x_wien2k_in2_emin'))
- x_wien2k_in2c_ne = Quantity(
+ x_wien2k_in2_ne = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
- number of electrons (per unit cell) in given energy range in in2c
+ number of electrons (per unit cell) in given energy range in in2
''',
- a_legacy=LegacyDefinition(name='x_wien2k_in2c_ne'))
+ a_legacy=LegacyDefinition(name='x_wien2k_in2_ne'))
- x_wien2k_in2c_espermin = Quantity(
+ x_wien2k_in2_espermin = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
LAPW2 tries to find the .mean. energies for each l channel, for both the valence
and the semicore states. To define .valence. and .semicore. it starts at (EF -
.esepermin.) and searches for a .gap. with a width of at least .eseper0. and
- defines this as separation energy of valence and semicore; in in2c
+ defines this as separation energy of valence and semicore; in in2
''',
- a_legacy=LegacyDefinition(name='x_wien2k_in2c_espermin'))
+ a_legacy=LegacyDefinition(name='x_wien2k_in2_espermin'))
- x_wien2k_in2c_esper0 = Quantity(
+ x_wien2k_in2_esper0 = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
- minimum gap width; in in2c
+ minimum gap width; in in2
''',
- a_legacy=LegacyDefinition(name='x_wien2k_in2c_esper0'))
+ a_legacy=LegacyDefinition(name='x_wien2k_in2_esper0'))
x_wien2k_smearing_kind = Quantity(
type=str,
shape=[],
description='''
- determines how EF is determined; in in2c
+ determines how EF is determined; in in2
''',
a_legacy=LegacyDefinition(name='x_wien2k_smearing_kind'))
@@ -744,17 +744,17 @@ class section_method(public.section_method):
unit='joule',
description='''
specifies the width of the broadening, if efmod is set to ALL, eval specifies the
- upper limit of the energy window; in in2c
+ upper limit of the energy window; in in2
''',
a_legacy=LegacyDefinition(name='x_wien2k_smearing_width'))
- x_wien2k_in2c_gmax = Quantity(
+ x_wien2k_in2_gmax = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
- max. G (magnitude of largest vector) in charge density Fourier expansion; in in2c
+ max. G (magnitude of largest vector) in charge density Fourier expansion; in in2
''',
- a_legacy=LegacyDefinition(name='x_wien2k_in2c_gmax'))
+ a_legacy=LegacyDefinition(name='x_wien2k_in2_gmax'))
x_wien2k_section_XC = SubSection(
sub_section=SectionProxy('x_wien2k_section_XC'),
diff --git a/wien2kparser/parser_wien2k.py b/wien2kparser/parser_wien2k.py
index 372debaee6fa8f57da3587f01ac6800980aa0ce2..40d6853750f6b025dbb82151efc269e5c2c177c0 100644
--- a/wien2kparser/parser_wien2k.py
+++ b/wien2kparser/parser_wien2k.py
@@ -10,8 +10,6 @@ from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import wien2kparser.wien2k_parser_struct as wien2k_parser_struct
import wien2kparser.wien2k_parser_in0 as wien2k_parser_in0
-import wien2kparser.wien2k_parser_in1c as wien2k_parser_in1c
-import wien2kparser.wien2k_parser_in2c as wien2k_parser_in2c
import wien2kparser.wien2k_parser_in1 as wien2k_parser_in1
import wien2kparser.wien2k_parser_in2 as wien2k_parser_in2
import logging
@@ -91,32 +89,10 @@ class Wien2kContext(object):
subParser.parseFile(fIn)
- mainFile = self.parser.fIn.fIn.name
- fName = mainFile[:-4] + ".in1c"
- if os.path.exists(fName):
- subSuperContext = wien2k_parser_in1c.Wien2kIn1cContext()
- subParser = AncillaryParser(
- fileDescription = wien2k_parser_in1c.buildIn1cMatchers(),
- parser = self.parser,
- cachingLevelForMetaName = wien2k_parser_in1c.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore),
- superContext = subSuperContext)
- with open(fName) as fIn:
- subParser.parseFile(fIn)
-
- mainFile = self.parser.fIn.fIn.name
- fName = mainFile[:-4] + ".in2c"
- if os.path.exists(fName):
- subSuperContext = wien2k_parser_in2c.Wien2kIn2cContext()
- subParser = AncillaryParser(
- fileDescription = wien2k_parser_in2c.buildIn2cMatchers(),
- parser = self.parser,
- cachingLevelForMetaName = wien2k_parser_in2c.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore),
- superContext = subSuperContext)
- with open(fName) as fIn:
- subParser.parseFile(fIn)
-
mainFile = self.parser.fIn.fIn.name
fName = mainFile[:-4] + ".in1"
+ if not os.path.exists(fName):
+ fName = mainFile[:-4] + ".in1c"
if os.path.exists(fName):
subSuperContext = wien2k_parser_in1.Wien2kIn1Context()
subParser = AncillaryParser(
@@ -130,6 +106,8 @@ class Wien2kContext(object):
mainFile = self.parser.fIn.fIn.name
fName = mainFile[:-4] + ".in2"
+ if not os.path.exists(fName):
+ fName = mainFile[:-4] + ".in2c"
if os.path.exists(fName):
subSuperContext = wien2k_parser_in2.Wien2kIn2Context()
subParser = AncillaryParser(
@@ -255,10 +233,11 @@ mainFileDescription = SM(
SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\W\W[0-9.]+"),
SM(r":GAP\s*:\s*(?P<x_wien2k_ene_gap__rydberg>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"),
SM(r":NOE\s*:\s*NUMBER\sOF\sELECTRONS\s*=\s*(?P<x_wien2k_noe>[0-9.]+)"),
- SM(r":FER\s*:\s(\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene__rydberg>[-+0-9.]+)"),
+ SM(r":FER\s*:\sF E R M I -\s\w*\W\w*\WM\W*=\s*(?P<energy_reference_fermi_iteration__rydberg>[-+0-9.]+)"),
SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*[0-9.]+\s*Ry\W\W[0-9.]+"),
SM(r":CHA(?P<x_wien2k_atom_nr>[-+0-9]+):\s*TOTAL\s*\w*\s*CHARGE INSIDE SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_val_charge_sphere>[0-9.]+)",repeats = True),
SM(r":CHA\s*:\s*TOTAL\s*\w*\s*CHARGE INSIDE\s*\w*\s*CELL\s=\s*(?P<x_wien2k_tot_val_charge_cell>[-+0-9.]+)"),
+ SM(r":SUM\s*:\s*SUM OF EIGENVALUES\s*=\s*(?P<energy_sum_eigenvalues_scf_iteration__rydberg>[-+0-9.]+)"),
SM(r":MMTOT: TOTAL MAGNETIC MOMENT IN CELL =\s*(?P<x_wien2k_mmtot>[-+0-9.]+)"),
SM(r":MMINT: MAGNETIC MOMENT IN INTERSTITIAL =\s*(?P<x_wien2k_mmint>[-+0-9.]+)"),
SM(r":MMI001: MAGNETIC MOMENT IN SPHERE 1 =\s*(?P<x_wien2k_mmi001>[-+0-9.]+)"),
@@ -270,7 +249,7 @@ mainFileDescription = SM(
SM(r":CTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge>[-+0-9.]+)"),
SM(r":CTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\s*\sTOTAL\s*CHARGE\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_charge_in_sphere>[-+0-9.]+)",repeats = True),
# SM(r":NEC(?P<x_wien2k_necnr>[-+0-9]+)\s*:\s*NUCLEAR AND ELECTRONIC CHARGE\s*(?P<x_wien2k_nuclear_charge>[-+0-9.]+)\s*(?P<x_wien2k_electronic_charge>[0-9.]+)",repeats = True),
- SM(r":ENE\s*:\s*\W*\w*\W*\s*TOTAL\s*ENERGY\s*IN\s*Ry\s*=\s*(?P<x_wien2k_energy_total__rydberg>[-+0-9.]+)"),
+ SM(r":ENE\s*:\s*\W*\w*\W*\s*TOTAL\s*ENERGY\s*IN\s*Ry\s*=\s*(?P<energy_total_scf_iteration__rydberg>[-+0-9.]+)"),
SM(r":FOR[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_abs>[0-9.]+)\s*(?P<x_wien2k_for_x>[-++0-9.]+)\s*(?P<x_wien2k_for_y>[-+0-9.]+)\s*(?P<x_wien2k_for_z>[-+0-9.]+)\s*partial\sforces", repeats = True),
SM(r":FGL[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_x_gl>[-+0-9.]+)\s*(?P<x_wien2k_for_y_gl>[-+0-9.]+)\s*(?P<x_wien2k_for_z_gl>[-+0-9.]+)\s*partial\sforces", repeats = True)
]
diff --git a/wien2kparser/wien2k_parser_in1c.py b/wien2kparser/wien2k_parser_in1c.py
deleted file mode 100644
index 1a9ce54b91d9815887998ffcff15aeac922732dc..0000000000000000000000000000000000000000
--- a/wien2kparser/wien2k_parser_in1c.py
+++ /dev/null
@@ -1,92 +0,0 @@
-from builtins import object
-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
-
-
-################################################################
-# This is the subparser for the WIEN2k input file (.in1c)
-################################################################
-
-# Copyright 2016-2018 Daria M. Tomecka, Fawzi Mohamed
-#
-# Licensed under the Apache License, Version 2.0 (the "License");
-# you may not use this file except in compliance with the License.
-# You may obtain a copy of the License at
-#
-# http://www.apache.org/licenses/LICENSE-2.0
-#
-# Unless required by applicable law or agreed to in writing, software
-# distributed under the License is distributed on an "AS IS" BASIS,
-# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-# See the License for the specific language governing permissions and
-# limitations under the License.
-
-__author__ = "Daria M. Tomecka"
-__maintainer__ = "Daria M. Tomecka"
-__email__ = "tomeckadm@gmail.com;"
-__date__ = "15/05/2017"
-
-class Wien2kIn1cContext(object):
- """context for wien2k In1c parser"""
-
- 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 buildIn1cMatchers():
- return SM(
- name = 'root',
- weak = True,
- startReStr = "",
- sections = ["section_run", "section_method"],
- subMatchers = [
-# SM(name = 'systemName',
-# startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
- SM(r"\s*(?P<x_wien2k_wf_switch>[\w*]+)\s*EF=[-+.0-9]*\s*\W*WFFIL, WFPRI, ENFIL, SUPWF\W"),
- SM(r"\s*(?P<x_wien2k_rkmax>[0-9.]+)\s*[0-9]+\s*[0-9]+\s*\WR-..\WK-...; MAX \w*.*")
-# SM(r"(?P<x_wien2k_calc_mode>.*)"),
-# SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+]?[0-9]*\.\d*)"),
-# SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)\s*Y=(?P<x_wien2k_atom_pos_y>[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)\s*Z=(?P<x_wien2k_atom_pos_z>[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)",
-# repeats=True,
-# sections=["x_wien2k_section_equiv_atoms"],
-# subMatchers=[
-# SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)\s*Y=(?P<x_wien2k_atom_pos_y>[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)\s*Z=(?P<x_wien2k_atom_pos_z>[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)",
-# repeats=True
-# ),
-# SM(r"\s*(?P<x_wien2k_atom_name>^.+)\s*NPT=\s*(?P<x_wien2k_NPT>[0-9]+)\s*R0=(?P<x_wien2k_R0>[0-9.]+)\s*RMT=\s*(?P<x_wien2k_RMT>[0-9.]+)\s*Z:\s*(?P<x_wien2k_atomic_number_Z>[0-9.]+)",)
-# ]
-# )
- ])
-
-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
diff --git a/wien2kparser/wien2k_parser_in2.py b/wien2kparser/wien2k_parser_in2.py
index 46a3f7546fd0109bc147ddb988e6b3ccf27014c6..5f5d11faeb8ee54fc6fd4fcadf91127654104b02 100644
--- a/wien2kparser/wien2k_parser_in2.py
+++ b/wien2kparser/wien2k_parser_in2.py
@@ -58,7 +58,7 @@ def buildIn2Matchers():
# startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
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<x_wien2k_smearing_kind>[A-Z]+)\s*\s*(?P<x_wien2k_smearing_width__rydberg>[-+0-9.]+)\s*.*"),
+ SM(r"\s*(?P<x_wien2k_smearing_kind>[A-Z]+)\s*\s*(?P<smearing_width__rydberg>[-+0-9.]+)\s*.*"),
SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX")
])
diff --git a/wien2kparser/wien2k_parser_in2c.py b/wien2kparser/wien2k_parser_in2c.py
deleted file mode 100644
index 07a10ae2101a4a85169bec2b851c49ce4d0f4f4c..0000000000000000000000000000000000000000
--- a/wien2kparser/wien2k_parser_in2c.py
+++ /dev/null
@@ -1,81 +0,0 @@
-from builtins import object
-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
-
-
-################################################################
-# This is the subparser for the WIEN2k input file (.in2c)
-################################################################
-
-# Copyright 2016-2018 Daria M. Tomecka, Fawzi Mohamed
-#
-# Licensed under the Apache License, Version 2.0 (the "License");
-# you may not use this file except in compliance with the License.
-# You may obtain a copy of the License at
-#
-# http://www.apache.org/licenses/LICENSE-2.0
-#
-# Unless required by applicable law or agreed to in writing, software
-# distributed under the License is distributed on an "AS IS" BASIS,
-# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-# See the License for the specific language governing permissions and
-# limitations under the License.
-
-__author__ = "Daria M. Tomecka"
-__maintainer__ = "Daria M. Tomecka"
-__email__ = "tomeckadm@gmail.com;"
-__date__ = "15/05/2017"
-
-
-class Wien2kIn2cContext(object):
- """context for wien2k In2c parser"""
-
- 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 buildIn2cMatchers():
- return SM(
- name = 'root',
- weak = True,
- startReStr = "",
- sections = ["section_run", "section_method"],
- subMatchers = [
- 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<x_wien2k_smearing_kind>[A-Z]+)\s*\s*(?P<x_wien2k_smearing_width__rydberg>[-+0-9.]+)\s*.*"),
- SM(r"\s*(?P<x_wien2k_in2c_gmax>[-+0-9.]+)\s*GMAX")
- ])
-
-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