Try to add code_name, even with failed processing.

nomad/parsing/__init__.py

@@ -63,7 +63,7 @@ import magic
 import gzip
 import bz2
 
-from nomad import files
+from nomad import files, config
 
 from nomad.parsing.backend import AbstractParserBackend, LocalBackend, LegacyLocalBackend, JSONStreamWriter, BadContextURI, WrongContextState
 from nomad.parsing.parser import Parser, LegacyParser, VaspOutcarParser
@@ -111,13 +111,13 @@ parsers = [
     TemplateParser(),
     ChaosParser(),
     LegacyParser(
-        name='parsers/phonopy',
+        name='parsers/phonopy', code_name='Phonopy',
         parser_class_name='phonopyparser.PhonopyParserWrapper',
         # mainfile_contents_re=r'',  # Empty regex since this code calls other DFT codes.
         mainfile_name_re=(r'.*/phonopy-FHI-aims-displacement-0*1/control.in$')
     ),
     LegacyParser(
-        name='parsers/vasp',
+        name='parsers/vasp', code_name='VASP',
         parser_class_name='vaspparser.VASPRunParserInterface',
         mainfile_mime_re=r'(application/xml)|(text/.*)',
         mainfile_contents_re=(
@@ -129,13 +129,13 @@ parsers = [
         supported_compressions=['gz', 'bz2']
     ),
     VaspOutcarParser(
-        name='parsers/vasp',
+        name='parsers/vasp-outcar', code_name='VASP',
         parser_class_name='vaspparser.VaspOutcarParser',
         mainfile_name_re=r'(.*/)?OUTCAR(\.[^\.]*)?',
         mainfile_contents_re=(r'^\svasp\.')
     ),
     LegacyParser(
-        name='parsers/exciting',
+        name='parsers/exciting', code_name='exciting',
         parser_class_name='excitingparser.ExcitingParser',
         mainfile_name_re=r'^.*/INFO\.OUT?',
         mainfile_contents_re=(
@@ -144,7 +144,7 @@ parsers = [
             r'\s*\|\s*version hash id:\s*\S*\s*=')
     ),
     LegacyParser(
-        name='parsers/fhi-aims',
+        name='parsers/fhi-aims', code_name='FHI-aims',
         parser_class_name='fhiaimsparser.FHIaimsParser',
         mainfile_contents_re=(
             r'^(.*\n)*'
@@ -153,7 +153,7 @@ parsers = [
         mainfile_name_re=r'^.(?!.*phonopy-FHI-aims-displacement)'
     ),
     LegacyParser(
-        name='parsers/cp2k',
+        name='parsers/cp2k', code_name='CP2K',
         parser_class_name='cp2kparser.CP2KParser',
         mainfile_contents_re=(
             r'\*\*\*\* \*\*\*\* \*\*\*\*\*\*  \*\*  PROGRAM STARTED AT\s.*\n'
@@ -164,7 +164,7 @@ parsers = [
         )
     ),
     LegacyParser(
-        name='parsers/crystal',
+        name='parsers/crystal', code_name='Crystal',
         parser_class_name='crystalparser.CrystalParser',
         mainfile_contents_re=(
             r'\s*[\*]{22,}'  # Looks for '*' 22 times or more in a row.
@@ -177,7 +177,7 @@ parsers = [
     # when searching through the first 500 bytes of main files. We decided
     # to use only a portion of the regex to avoid that issue.
     LegacyParser(
-        name='parsers/cpmd',
+        name='parsers/cpmd', code_name='CPMD',
         parser_class_name='cpmdparser.CPMDParser',
         mainfile_contents_re=(
             # r'\s+\*\*\*\*\*\*  \*\*\*\*\*\*    \*\*\*\*  \*\*\*\*  \*\*\*\*\*\*\s*'
@@ -191,7 +191,7 @@ parsers = [
         )
     ),
     LegacyParser(
-        name='parsers/nwchem',
+        name='parsers/nwchem', code_name='NWChem',
         parser_class_name='nwchemparser.NWChemParser',
         mainfile_contents_re=(
             r'\s+Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+'
@@ -202,7 +202,7 @@ parsers = [
         )
     ),
     LegacyParser(
-        name='parsers/bigdft',
+        name='parsers/bigdft', code_name='BigDFT',
         parser_class_name='bigdftparser.BigDFTParser',
         mainfile_contents_re=(
             # r'__________________________________ A fast and precise DFT wavelet code\s*'
@@ -233,16 +233,16 @@ parsers = [
         )
     ),
     LegacyParser(
-        name='parsers/wien2k',
+        name='parsers/wien2k', code_name='WIEN2k',
         parser_class_name='wien2kparser.Wien2kParser',
         mainfile_contents_re=r':LABEL\d+: using WIEN2k_\d+\.\d+'
     ),
     LegacyParser(
-        name='parsers/band',
+        name='parsers/band', code_name=config.services.not_processed_value,
         parser_class_name='bandparser.BANDParser',
         mainfile_contents_re=r' +\* +Amsterdam Density Functional +\(ADF\)'),
     LegacyParser(
-        name='parsers/gaussian',
+        name='parsers/gaussian', code_name='Gaussian',
         parser_class_name='gaussianparser.GaussianParser',
         # This previous file matching string was too far down the line.
         # r'\s*Cite this work as:'
@@ -252,7 +252,7 @@ parsers = [
         # r'\s*([0-9][0-9]?\-[A-Z][a-z][a-z]\-[0-9]+)')
         mainfile_contents_re=r'Gaussian, Inc'),
     LegacyParser(
-        name='parsers/quantumespresso',
+        name='parsers/quantumespresso', code_name='Quantum Espresso',
         parser_class_name='quantumespressoparser.QuantumEspressoParserPWSCF',
         mainfile_contents_re=(
             r'^\s*Program (\S+)\s+v\.(\S+)(?:\s+\(svn\s+rev\.\s+'
@@ -260,12 +260,12 @@ parsers = [
             r'(?:\s*\n?)*This program is part of the open-source Quantum')
     ),
     LegacyParser(
-        name='parsers/abinit',
+        name='parsers/abinit', code_name='ABINIT',
         parser_class_name='abinitparser.AbinitParser',
         mainfile_contents_re=(r'^\n\.Version\s*[0-9.]*\s*of ABINIT\s*')
     ),
     LegacyParser(
-        name='parsers/orca',
+        name='parsers/orca', code_name='ORCA',
         parser_class_name='orcaparser.OrcaParser',
         mainfile_contents_re=(
             r'\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
@@ -275,42 +275,42 @@ parsers = [
             r'\s*--- An Ab Initio, DFT and Semiempirical electronic structure package ---\s*')
     ),
     LegacyParser(
-        name='parsers/castep',
+        name='parsers/castep', code_name='CASTEP',
         parser_class_name='castepparser.CastepParser',
         mainfile_contents_re=(r'\s\|\s*CCC\s*AA\s*SSS\s*TTTTT\s*EEEEE\s*PPPP\s*\|\s*')
     ),
     LegacyParser(
-        name='parsers/dl-poly',
+        name='parsers/dl-poly', code_name='DL_POLY',
         parser_class_name='dlpolyparser.DlPolyParserWrapper',
         mainfile_contents_re=(r'\*\* DL_POLY \*\*')
     ),
     LegacyParser(
-        name='parsers/lib-atoms',
+        name='parsers/lib-atoms', code_name='libAtoms',
         parser_class_name='libatomsparser.LibAtomsParserWrapper',
         mainfile_contents_re=(r'\s*<GAP_params\s')
     ),
     LegacyParser(
-        name='parsers/octopus',
+        name='parsers/octopus', code_name='Octopus',
         parser_class_name='octopusparser.OctopusParserWrapper',
         mainfile_contents_re=(r'\|0\) ~ \(0\) \|')
         # We decided to use the octopus eyes instead of
         # r'\*{32} Grid \*{32}Simulation Box:' since it was so far down in the file.
     ),
     LegacyParser(
-        name='parsers/gpaw',
+        name='parsers/gpaw', code_name='GPAW',
         parser_class_name='gpawparser.GPAWParserWrapper',
         mainfile_name_re=(r'^.*\.gpw$'),
         mainfile_mime_re=r'application/x-tar'
     ),
     LegacyParser(
-        name='parsers/gpaw2',
+        name='parsers/gpaw2', code_name='GPAW',
         parser_class_name='gpawparser.GPAWParser2Wrapper',
         # mainfile_contents_re=r'',  # We can't read .gpw2 to match AFFormatGPAW'
         mainfile_name_re=(r'^.*\.gpw2$'),
         mainfile_mime_re=r'application/x-tar'
     ),
     LegacyParser(
-        name='parsers/atk',
+        name='parsers/atk', code_name='ATK',
         parser_class_name='atkparser.ATKParserWrapper',
         # mainfile_contents_re=r'',  # We can't read .gpw as txt - of UlmGPAW|AFFormatGPAW'
         mainfile_name_re=r'^.*\.nc',
@@ -318,7 +318,7 @@ parsers = [
         mainfile_mime_re=r'application/octet-stream'
     ),
     LegacyParser(
-        name='parsers/gulp',
+        name='parsers/gulp', code_name='gulp',
         parser_class_name='gulpparser.GULPParser',
         mainfile_contents_re=(
             r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*'
@@ -326,13 +326,13 @@ parsers = [
             r'\s*\*\s*GENERAL UTILITY LATTICE PROGRAM\s*\*\s*')
     ),
     LegacyParser(
-        name='parsers/siesta',
+        name='parsers/siesta', code_name='Siesta',
         parser_class_name='siestaparser.SiestaParser',
         mainfile_contents_re=(
             r'(Siesta Version: siesta-|SIESTA [0-9]\.[0-9]\.[0-9])')
     ),
     LegacyParser(
-        name='parsers/elk',
+        name='parsers/elk', code_name='elk',
         parser_class_name='elkparser.ElkParser',
         mainfile_contents_re=(
             r'\s*\+-----------+\+\s*'
@@ -340,12 +340,12 @@ parsers = [
             r'\s*\+----------+\+\s*')
     ),
     LegacyParser(
-        name='parsers/elastic',
+        name='parsers/elastic', code_name='elastic',
         parser_class_name='elasticparser.ElasticParser',
         mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*'
     ),
     LegacyParser(
-        name='parsers/gamess',
+        name='parsers/gamess', code_name='GAMESS',
         parser_class_name='gamessparser.GamessParser',
         mainfile_contents_re=(
             r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
@@ -353,7 +353,7 @@ parsers = [
             r'\s*\*\s*FROM IOWA STATE UNIVERSITY\s*\*\s*')
     ),
     LegacyParser(
-        name='parsers/turbomole',
+        name='parsers/turbomole', code_name='turbomole',
         parser_class_name='turbomoleparser.TurbomoleParser',
         mainfile_contents_re=(
             r'\s*(P?<progr>[a-zA-z0-9_]+)\s*(?:\([^()]+\))\s*:\s*TURBOMOLE\s*(P?<version>.*)'

nomad/parsing/parser.py

@@ -79,7 +79,7 @@ class LegacyParser(Parser):
         supported_compressions: A list of [gz, bz2], if the parser supports compressed files
     """
     def __init__(
-            self, name: str, parser_class_name: str,
+            self, name: str, code_name: str, parser_class_name: str,
             mainfile_contents_re: str = None,
             mainfile_mime_re: str = r'text/.*',
             mainfile_name_re: str = r'.*',

nomad/processing/data.py

@@ -184,8 +184,14 @@ class Calc(Proc):
             calc_with_metadata.crystal_system = config.services.not_processed_value
             calc_with_metadata.spacegroup = config.services.not_processed_value
             calc_with_metadata.spacegroup_symbol = config.services.not_processed_value
-            calc_with_metadata.code_name = config.services.not_processed_value
             calc_with_metadata.code_version = config.services.not_processed_value
+
+            calc_with_metadata.code_name = config.services.not_processed_value
+            if self.parser is not None:
+                parser = parser_dict[self.parser]
+                if hasattr(parser, 'code_name'):
+                    calc_with_metadata.code_name = parser.code_name
+
             calc_with_metadata.processed = False
             self.metadata = calc_with_metadata.to_dict()
             search.Entry.from_calc_with_metadata(calc_with_metadata).save()