Move specs to entry point

pyproject.toml

@@ -18,6 +18,7 @@ dependencies = [
     "xarray>=0.19.0",
     "phonopy",
     "h5py>=3.4.0",
+    "pydantic>=1.10.8,<2.0.0",
 ]
 
 [project.urls]

workflowparsers/__init__.py

@@ -16,10 +16,19 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 #
+from pydantic import Field
+
 from nomad.config.models.plugins import ParserEntryPoint
 
 
 class EntryPoint(ParserEntryPoint):
+    parser_class_name: str = Field(
+        description="""
+        The fully qualified name of the Python class that implements the parser.
+        This class must have a function `def parse(self, mainfile, archive, logger)`.
+    """
+    )
+
     def load(self):
         from nomad.parsing import MatchingParserInterface
         from . import (
@@ -41,59 +50,98 @@ def load(self):
 aflow_parser_entry_point = EntryPoint(
     name='parsers/aflow',
     description='NOMAD parser for AFLOW.',
+    python_package='workflowparsers.aflow',
+    mainfile_contents_re=(r"^\s*\[AFLOW\] \*+\s*\[AFLOW\]\s*\[AFLOW\]                     .o.        .o88o."
+        r"oooo\s*\[AFLOW\]                    .888.       888 `` `888\s*\[AFLOW\]                   .8'888.     o888oo   888   .ooooo.  oooo"
+        r"oooo    ooo\s*\[AFLOW\]                  .8' `888.     888     888  d88' `88b  `88."
+        r"`88.  .8'\s*\[AFLOW\]                 .88ooo8888.    888     888  888   888   `88..]88..8'\s*\[AFLOW\]                .8'     `888.   888     888  888   888    `888'`888'\s*\[AFLOW\]               o88o     o8888o"
+        r"o888o   o888o `Y8bod8P'     `8'  `8'  .in|^\s*\{\"aurl\"\:\"aflowlib\.duke\.edu\:AFLOWDATA"),
+    mainfile_mime_re='(application/json)|(text/.*)',
+    mainfile_name_re=r'.*aflowlib\.json.*',
+    mainfile_alternative=True,
+    supported_compressions=['gz', 'bz2', 'xz'],
     parser_class_name='workflowparsers.aflow.AFLOWParser',
 )
 
 asr_parser_entry_point = EntryPoint(
     name='parsers/asr',
     description='NOMAD parser for ASR.',
+    python_package='workflowparsers.asr',
+    mainfile_contents_re='"name": "ASR"',
+    mainfile_mime_re='(application/json)|(text/.*)',
+    mainfile_name_re=r'.*archive_.*\.json',
     parser_class_name='workflowparsers.asr.ASRParser',
 )
 
 atomate_parser_entry_point = EntryPoint(
     name='parsers/atomate',
     description='NOMAD parser for ATOMATE.',
+    python_package='workflowparsers.atomate',
+    mainfile_contents_re='"pymatgen_version":',
+    mainfile_mime_re='(application/json)|(text/.*)',
+    mainfile_name_re=r'.*mp.+materials\.json',
     parser_class_name='workflowparsers.atomate.AtomateParser',
 )
 
 elastic_parser_entry_point = EntryPoint(
     name='parsers/elastic',
     description='NOMAD parser for ELASTIC.',
+    python_package='workflowparsers.elastic',
+    mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*',
+    mainfile_name_re='.*/INFO_ElaStic',
     parser_class_name='workflowparsers.elastic.ElasticParser',
 )
 
 fhivibes_parser_entry_point = EntryPoint(
     name='parsers/fhivibes',
     description='NOMAD parser for FHIVIBES.',
+    python_package='workflowparsers.fhivibes',
+    mainfile_binary_header_re=b'^\\x89HDF',
+    mainfile_contents_dict={'__has_all_keys': ['I', 'a', 'b']},
+    mainfile_mime_re='(application/x-hdf)',
+    mainfile_name_re=r'^.*\.(nc)$',
     parser_class_name='workflowparsers.fhivibes.FHIVibesParser',
 )
 
 lobster_parser_entry_point = EntryPoint(
     name='parsers/lobster',
     description='NOMAD parser for LOBSTER.',
+    python_package='workflowparsers.lobster',
+    mainfile_contents_re=r'^LOBSTER\s*v[\d\.]+.*',
+    mainfile_name_re='.*lobsterout.*',
+    supported_compressions=['gz', 'bz2', 'xz'],
     parser_class_name='workflowparsers.lobster.LobsterParser',
 )
 
 phonopy_parser_entry_point = EntryPoint(
     name='parsers/phonopy',
     description='NOMAD parser for PHONOPY.',
+    python_package='workflowparsers.phonopy',
+    mainfile_name_re='(.*/phonopy-FHI-aims-displacement-0*1/control.in$)|(.*/phon[^/]+yaml)',
     parser_class_name='workflowparsers.phonopy.PhonopyParser',
 )
 
 quantum_espresso_epw_parser_entry_point = EntryPoint(
     name='parsers/quantum_espresso_epw',
     description='NOMAD parser for QUANTUM_ESPRESSO_EPW.',
+    python_package='workflowparsers.quantum_espresso_epw',
+    mainfile_contents_re=r'Program EPW.+\s*This program is part of the open-source Quantum ESPRESSO suite',
     parser_class_name='workflowparsers.quantum_espresso_epw.',
 )
 
 quantum_espresso_phonon_parser_entry_point = EntryPoint(
     name='parsers/quantum_espresso_phonon',
     description='NOMAD parser for QUANTUM_ESPRESSO_PHONON.',
+    python_package='workflowparsers.quantum_espresso_phonon',
+    mainfile_contents_re=r'Program PHONON.+\s*This program is part of the open-source Quantum ESPRESSO suite',
     parser_class_name='workflowparsers.quantum_espresso_phonon.',
 )
 
 quantum_espresso_xspectra_parser_entry_point = EntryPoint(
     name='parsers/quantum_espresso_xspectra',
     description='NOMAD parser for QUANTUM_ESPRESSO_XSPECTRA.',
+    python_package='workflowparsers.quantum_espresso_xspectra',
+    mainfile_contents_re=r'\s*Program XSpectra\s*',
+    mainfile_mime_re='(application/.*)|(text/.*)',
     parser_class_name='workflowparsers.quantum_espresso_xspectra.',
 )