diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py
index 3bc45cffc2d5373670f127568bed1cc0f9d3dfb5..70010b3b649503813a8768c237eebf8092593a44 100644
--- a/nomad/parsing/__init__.py
+++ b/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>.*)'
diff --git a/nomad/parsing/parser.py b/nomad/parsing/parser.py
index 42dc9aec23bf77ce69ce86fda0f99d51e27c99c9..2b5c43909e0a1a2afb77e321e9c287de7d262783 100644
--- a/nomad/parsing/parser.py
+++ b/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'.*',
diff --git a/nomad/processing/data.py b/nomad/processing/data.py
index bc078ff672c80fbaa1d251f0285ce4db4cbd3e84..4bdae45932e527870e264f4a563850b69fd60681 100644
--- a/nomad/processing/data.py
+++ b/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()