Merge branch 'exciting-parser' into text-parser

exciting @ 885c487a

-Subproject commit 6fcf51ac6088192c166b5d80571edce06dded232
+Subproject commit 885c487a897d0daf54a4d35718052e8a4995e635

nomad/datamodel/metainfo/common.py

@@ -945,7 +945,7 @@ class section_method(public.section_method):
 
     gw_frequency_number = Quantity(
         type=np.dtype(np.int32),
-        shape=[],
+        shape=['gw_number_of_frequencies'],
         description='''
         Number referring to the frequency used in the calculation of the self energy.
         ''',
@@ -953,7 +953,7 @@ class section_method(public.section_method):
 
     gw_frequency_values = Quantity(
         type=np.dtype(np.float64),
-        shape=[],
+        shape=['gw_number_of_frequencies'],
         unit='joule',
         description='''
         Values of the frequency used in the calculation of the self energy.
@@ -962,7 +962,7 @@ class section_method(public.section_method):
 
     gw_frequency_weights = Quantity(
         type=np.dtype(np.float64),
-        shape=[],
+        shape=['gw_number_of_frequencies'],
         description='''
         Weights of the frequency used in the calculation of the self energy.
         ''',

nomad/datamodel/metainfo/public.py

@@ -3596,6 +3596,16 @@ class section_scf_iteration(MSection):
 
     m_def = Section(validate=False, a_legacy=LegacyDefinition(name='section_scf_iteration'))
 
+    charge_total_scf_iteration = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='coulomb',
+        description='''
+        Value of the total charge, calculated with the method described in XC_method
+        during each self-consistent field (SCF) iteration.
+        ''',
+        a_legacy=LegacyDefinition(name='charge_total_scf_iteration'))
+
     electronic_kinetic_energy_scf_iteration = Quantity(
         type=np.dtype(np.float64),
         shape=[],
@@ -3849,6 +3859,16 @@ class section_scf_iteration(MSection):
         categories=[time_info, accessory_info],
         a_legacy=LegacyDefinition(name='time_scf_iteration_wall_start'))
 
+    time_scf_iteration = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='second',
+        description='''
+        Total time of the self-consistent field (SCF) iteration.
+        ''',
+        categories=[time_info, accessory_info],
+        a_legacy=LegacyDefinition(name='time_scf_iteration'))
+
 
 class section_single_configuration_calculation(MSection):
     '''
@@ -3977,6 +3997,15 @@ class section_single_configuration_calculation(MSection):
         categories=[atom_forces_type],
         a_legacy=LegacyDefinition(name='atom_forces'))
 
+    charge_total = Quantity(
+        type=np.dtype(np.float64),
+        shape=[],
+        unit='coulomb',
+        description='''
+        Value of the total charge, calculated with the method described in XC_method.
+        ''',
+        a_legacy=LegacyDefinition(name='charge_total'))
+
     electronic_kinetic_energy = Quantity(
         type=np.dtype(np.float64),
         shape=[],
@@ -5192,6 +5221,18 @@ class section_system(MSection):
         categories=[configuration_core],
         a_legacy=LegacyDefinition(name='lattice_vectors'))
 
+    lattice_vectors_reciprocal = Quantity(
+        type=np.dtype(np.float64),
+        shape=[3, 3],
+        unit='1/meter',
+        description='''
+        Reciprocal lattice vectors (in Cartesian coordinates) of the simulation cell. The
+        first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs
+        over the 3 lattice vectors.
+        ''',
+        categories=[configuration_core],
+        a_legacy=LegacyDefinition(name='lattice_vectors_reciprocal'))
+
     local_rotations = Quantity(
         type=np.dtype(np.float64),
         shape=['number_of_atoms', 3, 3],

nomad/parsing/parsers.py

@@ -30,6 +30,7 @@ from elasticparser import ElasticParser
 from lammpsparser import LammpsParser
 from fhiaimsparser import FHIAimsParser
 from gromacsparser import GromacsParser
+from excitingparser import ExcitingParser
 
 try:
     # these packages are not available without parsing extra, which is ok, if the
@@ -129,13 +130,8 @@ parsers = [
         mainfile_name_re=r'(.*/)?OUTCAR(\.[^\.]*)?',
         mainfile_contents_re=(r'^\svasp\.')
     ),
-    LegacyParser(
-        name='parsers/exciting', code_name='exciting', code_homepage='http://exciting-code.org/',
-        parser_class_name='excitingparser.ExcitingParser',
-        mainfile_name_re=r'^.*.OUT(\.[^/]*)?$',
-        mainfile_contents_re=(r'EXCITING.*started')
-    ),
     FHIAimsParser(),
+    ExcitingParser(),
     LegacyParser(
         name='parsers/cp2k', code_name='CP2K', code_homepage='https://www.cp2k.org/',
         parser_class_name='cp2kparser.CP2KParser',

nomad/parsing/text_parser.py

@@ -144,6 +144,7 @@ class Quantity:
 
                 elif isinstance(val, dict):
                     for k, v in val.items():
+                        self.dtype = None
                         val[k] = _process(v)
                     return val
 
@@ -171,13 +172,16 @@ class FileParser:
         self._mainfile = os.path.abspath(mainfile) if mainfile else mainfile
         self.logger = logger if logger else logging
         self._results = None
+        # a key is necessary for xml parsers
+        self._key = None
         self._file_handler = None
 
     @property
     def results(self):
         if self._results is None:
             self._results = dict()
-            self.parse()
+        if self._key not in self._results:
+            self.parse(self._key)
 
         return self._results
 
@@ -201,6 +205,7 @@ class FileParser:
         self._mainfile = val
 
     def get(self, key, default=None, unit=None):
+        self._key = key
         val = self.results.get(key, None)
         if val is None:
             val = default
@@ -223,7 +228,7 @@ class FileParser:
         elif isinstance(key, int):
             return self[int]
 
-    def parse(self):
+    def parse(self, key=None):
         for key, val in self._results.items():
             try:
                 setattr(self, key, val)
@@ -411,9 +416,6 @@ class UnstructuredTextFileParser(FileParser):
         for key in self.keys():
             yield key, self[key]
 
-    def __getitem__(self, key):
-        return self.get(key)
-
     def _parse_quantities(self, quantities):
         re_findall = '|'.join([q.re_pattern.pattern.decode() for q in quantities])
         if len(quantities) == 1:
@@ -541,10 +543,13 @@ class UnstructuredTextFileParser(FileParser):
                 self.logger.warn('Error setting value for %s ' % quantity.name)
                 pass
 
-    def parse(self):
+    def parse(self, key=None):
         if self._results is None:
             self._results = dict()
 
+        if len(self._results) > 1:
+            return
+
         if self.file_mmap is None:
             return