diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser.py
index 2cc2f47fa6cab541079bdf1b65c5136e6d8f9de6..d9788fcb3a29e1c2bee5f05679d959589e5bcc30 100644
--- a/parser/parser-wien2k/wien2k_parser.py
+++ b/parser/parser-wien2k/wien2k_parser.py
@@ -4,7 +4,7 @@ from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import os, sys, json
-import wien2k_parser_struct
+import wien2k_parser_struct, wien2k_parser_in0
class Wien2kContext(object):
"""context for wien2k parser"""
@@ -28,20 +28,33 @@ class Wien2kContext(object):
section["x_wien2k_release_date"][0])
def onOpen_section_system(self, backend, gIndex, section):
-
- structSuperContext = wien2k_parser_struct.Wien2kStructContext()
- structParser = AncillaryParser(
- fileDescription = wien2k_parser_struct.buildStructureMatchers(),
- parser = self.parser,
- cachingLevelForMetaName = wien2k_parser_struct.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore),
- superContext = structSuperContext)
-
mainFile = self.parser.fIn.fIn.name
fName = mainFile[:-4] + ".struct"
if os.path.exists(fName):
+ structSuperContext = wien2k_parser_struct.Wien2kStructContext()
+ structParser = AncillaryParser(
+ fileDescription = wien2k_parser_struct.buildStructureMatchers(),
+ parser = self.parser,
+ cachingLevelForMetaName = wien2k_parser_struct.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore),
+ superContext = structSuperContext)
+
with open(fName) as fIn:
structParser.parseFile(fIn)
+ def onOpen_section_method(self, backend, gIndex, section):
+
+ mainFile = self.parser.fIn.fIn.name
+ fName = mainFile[:-4] + ".in0"
+ if os.path.exists(fName):
+ subSuperContext = wien2k_parser_in0.Wien2kIn0Context()
+ subParser = AncillaryParser(
+ fileDescription = wien2k_parser_in0.buildIn0Matchers(),
+ parser = self.parser,
+ cachingLevelForMetaName = wien2k_parser_in0.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore),
+ superContext = subSuperContext)
+ with open(fName) as fIn:
+ subParser.parseFile(fIn)
+
# description of the input
mainFileDescription = SM(
name = 'root',
@@ -66,22 +79,25 @@ mainFileDescription = SM(
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":NATO\s*:\s*(?P<x_wien2k_nr_of_independent_atoms>[0-9]+)\s*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":LAT\s*:\s*LATTICE CONSTANTS=\s*(?P<x_wien2k_lattice_const_a>[0-9.]+)\s*(?P<x_wien2k_lattice_const_b>[0-9.]+)\s*(?P<x_wien2k_lattice_const_c>[0-9.]+)"),
- SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume__angstrom3>[0-9.]+)"),
- SM(r":ENE : \W*\w*\W*\TOTAL ENERGY IN Ry =\s*(?P<x_wien2k_total_ene>[-+0-9.]+)"),
- SM(r":FER : (\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene>[-+0-9.]+)"),
- SM(r":GAP : (?P<x_wien2k_ene_gap_Ry>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*\W*\w*\s\W"),
+ SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume_bohr3>[0-9.]+)"),
SM(r":RKM : MATRIX SIZE (?P<x_wien2k_matrix_size>[0-9]+)\s*LOs:\s*(?P<x_wien2k_LOs>[0-9.]+)\s*RKM=\s*(?P<x_wien2k_rkm>[0-9.]+)\s*WEIGHT=\s*[0-9.]*\s*\w*:"),
+ SM(r":KPT\s*:\s*NUMBER\s*OF\s*K-POINTS:\s*(?P<x_wien2k_nr_kpts>[-+0-9.]+)"),
+ SM(r":GAP :\s*(?P<x_wien2k_ene_gap_Ry>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"),
+ SM(r":FER : (\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene>[-+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.]+)"),
- 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),
SM(r":DTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\sTOTAL\s*DIFFERENCE\s*CHARGE\W*\w*\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_diff_charge>[-+0-9.]+)", repeats = True),
- SM(r":CTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge>[-+0-9.]+)")
+ 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":ENE\s*:\s*\W*\w*\W*\s*TOTAL\s*ENERGY\s*IN\s*Ry\s*=\s*(?P<x_wien2k_total_ene>[-+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/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo.json b/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo.json
index 7c4dc3efeccc8003d1b672d388d8dc694defd3f6..fcc98fab51faa164bca0005a216f4f895e0f4a8d 100644
--- a/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo.json
+++ b/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo.json
@@ -33,6 +33,51 @@
"superNames": [
"x_wien2k_section_equiv_atoms"
]
+ },{
+ "description": "name of atom, labelling non-equvalent atoms",
+ "dtypeStr": "C",
+ "name": "x_wien2k_atom_name",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ },{
+ "description": "number of radial mesh points",
+ "dtypeStr": "i",
+ "name": "x_wien2k_NPT",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ },{
+ "description": "atomic sphere radius (muffin-tin radius)",
+ "dtypeStr": "f",
+ "name": "x_wien2k_RMT",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ },{
+ "description": "first radial mesh point",
+ "dtypeStr": "f",
+ "name": "x_wien2k_R0",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ },{
+ "description": "atomic number Z",
+ "dtypeStr": "f",
+ "name": "x_wien2k_atomic_number_Z",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
}, {
"description": "header (labels) of wien2k.",
"kindStr": "type_section",
@@ -103,6 +148,62 @@
"superNames": [
"section_scf_iteration"
]
+ }, {
+ "description": "relativistic or nonrelativistic calculation mode",
+ "dtypeStr": "C",
+ "name": "x_wien2k_calc_mode",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "unit cell parameters - a",
+ "dtypeStr": "f",
+ "name": "x_wien2k_unit_cell_param_a",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "unit cell parameters - b",
+ "dtypeStr": "f",
+ "name": "x_wien2k_unit_cell_param_b",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "unit cell parameters - c",
+ "dtypeStr": "f",
+ "name": "x_wien2k_unit_cell_param_c",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "unit cell parameters - alfa",
+ "dtypeStr": "f",
+ "name": "x_wien2k_angle_between_unit_axis_alfa",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "unit cell parameters - beta",
+ "dtypeStr": "f",
+ "name": "x_wien2k_angle_between_unit_axis_beta",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "unit cell parameters - gamma",
+ "dtypeStr": "f",
+ "name": "x_wien2k_angle_between_unit_axis_gamma",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "total number of atoms in the cell",
"dtypeStr": "i",
@@ -111,6 +212,30 @@
"superNames": [
"section_scf_iteration"
]
+ }, {
+ "description": "lattice parameter a in this calculation",
+ "dtypeStr": "f",
+ "name": "x_wien2k_lattice_const_a",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "lattice parameter b in this calculation",
+ "dtypeStr": "f",
+ "name": "x_wien2k_lattice_const_b",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "lattice parameter c in this calculation",
+ "dtypeStr": "f",
+ "name": "x_wien2k_lattice_const_c",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
}, {
"description": "unit cell volume",
"dtypeStr": "f",
@@ -119,9 +244,191 @@
"superNames": [
"section_scf_iteration"
],
- "units": "m^3"
+ "units": "bohr^3"
+ }, {
+ "description": "total energy",
+ "dtypeStr": "f",
+ "name": "x_wien2k_total_ene",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "Ry"
+ }, {
+ "description": "Fermi energy",
+ "dtypeStr": "f",
+ "name": "x_wien2k_fermi_ene",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "Ry"
+ }, {
+ "description": "energy gap in Ry",
+ "dtypeStr": "f",
+ "name": "x_wien2k_ene_gap_Ry",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "Ry"
+ }, {
+ "description": "energy gap in eV",
+ "dtypeStr": "f",
+ "name": "x_wien2k_ene_gap_eV",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "eV"
+ }, {
+ "description": "matrix size",
+ "dtypeStr": "i",
+ "name": "x_wien2k_matrix_size",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "rkm",
+ "dtypeStr": "f",
+ "name": "x_wien2k_rkm",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "LOs",
+ "dtypeStr": "i",
+ "name": "x_wien2k_LOs",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "total magnetic moment in cell",
+ "dtypeStr": "f",
+ "name": "x_wien2k_mmtot",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "magnetic moment in the interstital region",
+ "dtypeStr": "f",
+ "name": "x_wien2k_mmint",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "magnetic moment inside the sphere",
+ "dtypeStr": "f",
+ "name": "x_wien2k_mmi001",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): |F|",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_abs",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fx",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_x",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fy",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_y",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fz",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_z",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fx",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_x_gl",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fy",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_y_gl",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fz",
+ "dtypeStr": "f",
+ "name": "x_wien2k_for_z_gl",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "number of atom, labelling atoms",
+ "dtypeStr": "C",
+ "name": "x_wien2k_atom_nr",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "number of sphere, labelling spheres",
+ "dtypeStr": "C",
+ "name": "x_wien2k_sphere_nr",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "total difference charge density for atom xx between last 2 iterations",
+ "dtypeStr": "f",
+ "name": "x_wien2k_tot_diff_charge",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "total interstitial charge",
+ "dtypeStr": "f",
+ "name": "x_wien2k_tot_int_charge",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
}, {
- "description": "Version of wien2k.",
+ "description": "Version of WIEN2k.",
"dtypeStr": "C",
"name": "x_wien2k_version",
"shape": [],
diff --git a/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo_old.json b/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo_old.json
new file mode 100644
index 0000000000000000000000000000000000000000..7c4dc3efeccc8003d1b672d388d8dc694defd3f6
--- /dev/null
+++ b/parser/parser-wien2k/wien2k_parser_backups/wien2k.nomadmetainfo_old.json
@@ -0,0 +1,132 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the wien2k parser. All names are expected to start with x_wien2k_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ {
+ "description": "position of atom x in internal units",
+ "dtypeStr": "f",
+ "name": "x_wien2k_atom_pos_x",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ }, {
+ "description": "position of atom y in internal units",
+ "dtypeStr": "f",
+ "name": "x_wien2k_atom_pos_y",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ }, {
+ "description": "position of atom z in internal units",
+ "dtypeStr": "f",
+ "name": "x_wien2k_atom_pos_z",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_wien2k_section_equiv_atoms"
+ ]
+ }, {
+ "description": "header (labels) of wien2k.",
+ "kindStr": "type_section",
+ "name": "x_wien2k_header",
+ "superNames": [
+ "section_run"
+ ]
+ }, {
+ "description": "scf iteration number",
+ "dtypeStr": "i",
+ "name": "x_wien2k_iteration_number",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "number of inequivalent atoms in the unit cell",
+ "dtypeStr": "i",
+ "name": "x_wien2k_nonequiv_atoms",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "number of independent atoms in the cell",
+ "dtypeStr": "i",
+ "name": "x_wien2k_number_of_independent_atoms",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "exchange correlation potential option",
+ "dtypeStr": "i",
+ "name": "x_wien2k_potential_option",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "Release date of wien2k.",
+ "dtypeStr": "C",
+ "name": "x_wien2k_release_date",
+ "shape": [],
+ "superNames": [
+ "x_wien2k_header"
+ ]
+ }, {
+ "description": "section containing a class of equivalent atoms",
+ "kindStr": "type_section",
+ "name": "x_wien2k_section_equiv_atoms",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "user given name for this system given in the struct file",
+ "dtypeStr": "C",
+ "name": "x_wien2k_system_nameIn",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "user given name for this system",
+ "dtypeStr": "C",
+ "name": "x_wien2k_system_name",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "total number of atoms in the cell",
+ "dtypeStr": "i",
+ "name": "x_wien2k_total_atoms",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ }, {
+ "description": "unit cell volume",
+ "dtypeStr": "f",
+ "name": "x_wien2k_unit_cell_volume",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "m^3"
+ }, {
+ "description": "Version of wien2k.",
+ "dtypeStr": "C",
+ "name": "x_wien2k_version",
+ "shape": [],
+ "superNames": [
+ "x_wien2k_header"
+ ]
+ }]
+}
diff --git a/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser.py
index 75548643629298a35173572887a8f558d902feb8..2cc2f47fa6cab541079bdf1b65c5136e6d8f9de6 100644
--- a/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser.py
+++ b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser.py
@@ -69,7 +69,19 @@ mainFileDescription = SM(
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.]+)")
+ SM(r":LAT\s*:\s*LATTICE CONSTANTS=\s*(?P<x_wien2k_lattice_const_a>[0-9.]+)\s*(?P<x_wien2k_lattice_const_b>[0-9.]+)\s*(?P<x_wien2k_lattice_const_c>[0-9.]+)"),
+ SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume__angstrom3>[0-9.]+)"),
+ SM(r":ENE : \W*\w*\W*\TOTAL ENERGY IN Ry =\s*(?P<x_wien2k_total_ene>[-+0-9.]+)"),
+ SM(r":FER : (\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene>[-+0-9.]+)"),
+ SM(r":GAP : (?P<x_wien2k_ene_gap_Ry>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*\W*\w*\s\W"),
+ SM(r":RKM : MATRIX SIZE (?P<x_wien2k_matrix_size>[0-9]+)\s*LOs:\s*(?P<x_wien2k_LOs>[0-9.]+)\s*RKM=\s*(?P<x_wien2k_rkm>[0-9.]+)\s*WEIGHT=\s*[0-9.]*\s*\w*:"),
+ 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.]+)"),
+ 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),
+ SM(r":DTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\sTOTAL\s*DIFFERENCE\s*CHARGE\W*\w*\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_diff_charge>[-+0-9.]+)", repeats = True),
+ SM(r":CTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge>[-+0-9.]+)")
]
)
]
diff --git a/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_old.py b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_old.py
new file mode 100644
index 0000000000000000000000000000000000000000..75548643629298a35173572887a8f558d902feb8
--- /dev/null
+++ b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_old.py
@@ -0,0 +1,90 @@
+from builtins import object
+import setup_paths
+from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
+from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
+import os, sys, json
+import wien2k_parser_struct
+
+class Wien2kContext(object):
+ """context for wien2k 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"""
+ self.metaInfoEnv = self.parser.parserBuilder.metaInfoEnv
+
+ 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()
+
+ def onClose_x_wien2k_header(self, backend, gIndex, section):
+ backend.addValue("program_version",
+ section["x_wien2k_version"][0] + " " +
+ section["x_wien2k_release_date"][0])
+
+ def onOpen_section_system(self, backend, gIndex, section):
+
+ structSuperContext = wien2k_parser_struct.Wien2kStructContext()
+ structParser = AncillaryParser(
+ fileDescription = wien2k_parser_struct.buildStructureMatchers(),
+ parser = self.parser,
+ cachingLevelForMetaName = wien2k_parser_struct.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore),
+ superContext = structSuperContext)
+
+ mainFile = self.parser.fIn.fIn.name
+ fName = mainFile[:-4] + ".struct"
+ if os.path.exists(fName):
+ with open(fName) as fIn:
+ structParser.parseFile(fIn)
+
+# description of the input
+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": "Wien2k"
+}
+
+metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json"))
+metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
+
+if __name__ == "__main__":
+ superContext = Wien2kContext()
+ mainFunction(mainFileDescription, metaInfoEnv, parserInfo, superContext = superContext)
diff --git a/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct.py b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct.py
index fb10a7e23f5c30614fc20c081aad70b079b3b83a..72e24285e05c2253a67d579993315f26c621d098 100644
--- a/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct.py
+++ b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct.py
@@ -32,14 +32,19 @@ def buildStructureMatchers():
subMatchers = [
SM(name = 'systemName',
startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
- SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS:\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
+ SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS.\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
+ SM(r"(?P<x_wien2k_calc_mode>.*)"),
+ # SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9.eEdD]+)\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+0-9.eEdD]+)"),
+ 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.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
repeats=True,
sections=["x_wien2k_section_equiv_atoms"],
subMatchers=[
SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
repeats=True
- )
+ ),
+ # SM(r"\s*(?P<atom>.{10})\s*NPT=\s*(?P<NPT>[0-9]+)\s*R0=(?P<r0>[0-9.]+)\s*RMT=\s*(?P<rmt>[0-9.]+)\s*Z:\s*(?P<z>[0-9.]+)",)
+ 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.]+)",)
]
)
])
diff --git a/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct_old.py b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct_old.py
new file mode 100644
index 0000000000000000000000000000000000000000..fb10a7e23f5c30614fc20c081aad70b079b3b83a
--- /dev/null
+++ b/parser/parser-wien2k/wien2k_parser_backups/wien2k_parser_struct_old.py
@@ -0,0 +1,66 @@
+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
+
+class Wien2kStructContext(object):
+ """context for wien2k struct 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 buildStructureMatchers():
+ return SM(
+ name = 'root',
+ weak = True,
+ startReStr = "",
+ sections = ["section_run", "section_system"],
+ subMatchers = [
+ SM(name = 'systemName',
+ startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
+ SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS:\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
+ SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
+ repeats=True,
+ sections=["x_wien2k_section_equiv_atoms"],
+ subMatchers=[
+ SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
+ repeats=True
+ )
+ ]
+ )
+ ])
+
+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_system': CachingLvl
+ }
+ cachingLevelForMetaName["x_wien2k_system_nameIn"] = CachingLevel.ForwardAndCache
+ return cachingLevelForMetaName
+
+# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
diff --git a/parser/parser-wien2k/wien2k_parser_in0.py b/parser/parser-wien2k/wien2k_parser_in0.py
new file mode 100644
index 0000000000000000000000000000000000000000..1e0492c7b33d300e7ee9b8d72572539b3aef3da1
--- /dev/null
+++ b/parser/parser-wien2k/wien2k_parser_in0.py
@@ -0,0 +1,71 @@
+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
+
+class Wien2kIn0Context(object):
+ """context for wien2k struct 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 buildIn0Matchers():
+ return SM(
+ name = 'root',
+ weak = True,
+ startReStr = "",
+ sections = ["section_run", "section_system"],
+ subMatchers = [
+ SM(name = 'systemName',
+ startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
+ SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS.\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
+ SM(r"(?P<x_wien2k_calc_mode>.*)"),
+ # SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9.eEdD]+)\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+0-9.eEdD]+)"),
+ 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.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
+ repeats=True,
+ sections=["x_wien2k_section_equiv_atoms"],
+ subMatchers=[
+ SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
+ repeats=True
+ ),
+ # SM(r"\s*(?P<atom>.{10})\s*NPT=\s*(?P<NPT>[0-9]+)\s*R0=(?P<r0>[0-9.]+)\s*RMT=\s*(?P<rmt>[0-9.]+)\s*Z:\s*(?P<z>[0-9.]+)",)
+ 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_system': CachingLvl
+ }
+ cachingLevelForMetaName["x_wien2k_system_nameIn"] = CachingLevel.ForwardAndCache
+ return cachingLevelForMetaName
+
+# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json