Add other parser specs

databaseparsers/__init__.py

@@ -17,6 +17,7 @@
 # limitations under the License.
 #
 from pydantic import Field
+from typing import Optional
 
 from nomad.config.models.plugins import ParserEntryPoint
 
@@ -28,14 +29,19 @@ class EntryPoint(ParserEntryPoint):
         This class must have a function `def parse(self, mainfile, archive, logger)`.
     """
     )
+    code_name: Optional[str]
+    code_homepage: Optional[str]
+    code_category: Optional[str]
+    metadata: Optional[dict] = Field(
+        description="""
+        Metadata passed to the UI. Deprecated. """
+    )
 
     def load(self):
         from nomad.parsing import MatchingParserInterface
-        from . import (
-            openkim
-        )
+        from . import openkim
 
-        return MatchingParserInterface(self.parser_class_name)
+        return MatchingParserInterface(**self.dict())
 
 
 openkim_parser_entry_point = EntryPoint(
@@ -45,4 +51,20 @@ def load(self):
     mainfile_contents_re=r'openkim|OPENKIM|OpenKIM',
     mainfile_mime_re='(application/json)|(text/.*)',
     parser_class_name='databaseparsers.openkim.OpenKIMParser',
+    code_name='OpenKIM',
+    code_homepage='https://openkim.org/',
+    code_category='Database manager',
+    metadata={
+        'codeCategory': 'Database manager',
+        'codeLabel': 'OpenKIM',
+        'codeLabelStyle': 'Capitals: O,K,I,M',
+        'codeName': 'openkim',
+        'codeUrl': 'https://openkim.org/',
+        'parserDirName': 'dependencies/parsers/database/databaseparsers/openkim/',
+        'parserGitUrl': 'https://github.com/nomad-coe/database-parsers.git',
+        'parserSpecific': '',
+        'preamble': '',
+        'status': 'production',
+        'tableOfFiles': '',
+    },
 )

pyproject.toml

@@ -30,32 +30,49 @@ tests = [
     "pytest-cov==2.7.1",
     "astroid==2.11.7",
     "typing-extensions==4.4.0",
-    "ruff==0.1.4",
+    "ruff==0.1.8",
 ]
 
 [tool.ruff]
 include = ["electronicparsers/*.py", "tests/*.py"]
-select = [
+lint.select = [
     "E", # pycodestyle
     "W", # pycodestyle
     "PL", # pylint
 ]
-ignore = [
-    "E501", # Line too long ({width} > {limit} characters)
-    "E701", # Multiple statements on one line (colon)
-    "E731", # Do not assign a lambda expression, use a def
-    "E402",  # Module level import not at top of file
-    "PLR0911", # Too many return statements
-    "PLR0912", # Too many branches
-    "PLR0913", # Too many arguments in function definition
-    "PLR0915", # Too many statements
-    "PLR2004", # Magic value used instead of constant
-    "PLW0603", # Using the global statement
-    "PLW2901", # redefined-loop-name
-    "PLR1714", # consider-using-in
-    "PLR5501", # else-if-used
+lint.ignore = [
+	"E501", # Line too long ({width} > {limit} characters)
+	"E701", # Multiple statements on one line (colon)
+	"E731", # Do not assign a lambda expression, use a def
+	"E402", # Module level import not at top of file
+	"PLR0911", # Too many return statements
+	"PLR0912", # Too many branches
+	"PLR0913", # Too many arguments in function definition
+	"PLR0915", # Too many statements
+	"PLR2004", # Magic value used instead of constant
+	"PLW0603", # Using the global statement
+	"PLW2901", # redefined-loop-name
+	"PLR1714", # consider-using-in
+	"PLR5501", # else-if-used
 ]
-fixable = ["ALL"]
+lint.fixable = ["ALL"]
+
+# Same as Black.
+line-length = 88
+indent-width = 4
+
+[tool.ruff.format]
+# use single quotes for strings.
+quote-style = "single"
+
+# indent with spaces, rather than tabs.
+indent-style = "space"
+
+# Like Black, respect magic trailing commas.
+skip-magic-trailing-comma = false
+
+# Like Black, automatically detect the appropriate line ending.
+line-ending = "auto"
 
 [tool.setuptools.packages.find]
 include = [

tests/test_openkimparser.py

@@ -45,12 +45,18 @@ def test_entry(parser):
     assert sec_system.atoms.positions[1][1].magnitude == approx(1.65893189e-10)
     assert sec_system.atoms.lattice_vectors[2][2].magnitude == approx(3.31786378e-10)
 
-    assert sec_run[0].method[0].force_field.model[0].name == 'LJ_ElliottAkerson_2015_Universal__MO_959249795837_003'
+    assert (
+        sec_run[0].method[0].force_field.model[0].name
+        == 'LJ_ElliottAkerson_2015_Universal__MO_959249795837_003'
+    )
 
     sec_scc = sec_run[8].calculation[0]
     assert sec_scc.energy.total.value.magnitude == approx(4.513135831891813e-19)
 
-    assert sec_run[0].x_openkim_meta['meta.runner.driver.name'] == 'LatticeConstantCubicEnergy'
+    assert (
+        sec_run[0].x_openkim_meta['meta.runner.driver.name']
+        == 'LatticeConstantCubicEnergy'
+    )
 
 
 def test_elastic(parser):
@@ -67,13 +73,19 @@ def test_elastic(parser):
 
 def test_phonon(parser):
     archive = EntryArchive()
-    parser.parse('tests/data/openkim/openkim_archive_phonon-dispersion-relation-cubic-crystal-npt.json', archive, None)
+    parser.parse(
+        'tests/data/openkim/openkim_archive_phonon-dispersion-relation-cubic-crystal-npt.json',
+        archive,
+        None,
+    )
 
     sec_run = archive.run
     assert len(sec_run) == 337
     assert sec_run[0].calculation[0].stress.total.value[0][1].magnitude == approx(0)
     sec_band_structure = sec_run[15].calculation[0].band_structure_phonon[0]
-    assert sec_band_structure.segment[0].energies[0][3][1].magnitude == approx(9.639834657408083e-22)
+    assert sec_band_structure.segment[0].energies[0][3][1].magnitude == approx(
+        9.639834657408083e-22
+    )
     assert np.shape(sec_band_structure.segment[0].kpoints) == (100, 3)
 
     # workflow = archive.workflow
@@ -83,13 +95,19 @@ def test_phonon(parser):
 
 def test_stacking_fault(parser):
     archive = EntryArchive()
-    parser.parse('tests/data/openkim/StackingFaultFccCrystal_0bar_Ac__TE_567672586460_002.json', archive, None)
+    parser.parse(
+        'tests/data/openkim/StackingFaultFccCrystal_0bar_Ac__TE_567672586460_002.json',
+        archive,
+        None,
+    )
 
     sec_run = archive.run
     assert len(sec_run) == 6
     assert sec_run[1].system[0].atoms.labels == ['Ac']
-    assert sec_run[0].system[0].atoms.positions[0][2].magnitude == approx(0.)
-    assert sec_run[2].system[0].atoms.lattice_vectors[2][2].magnitude == approx(5.913618618249901e-10)
+    assert sec_run[0].system[0].atoms.positions[0][2].magnitude == approx(0.0)
+    assert sec_run[2].system[0].atoms.lattice_vectors[2][2].magnitude == approx(
+        5.913618618249901e-10
+    )
 
     # workflow = archive.workflow
     # assert workflow.m_def.name == 'Interface'