Changing EntryData for Schema

Pumped new version nomad-lab
nomad-coe · Jul 2, 2024 · e17ba14 · e17ba14 · github-actions · Jul 2, 2024
1 parent 97487d2
commit e17ba14
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Showing 2 changed files with 4 additions and 8 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -8,9 +8,6 @@ classifiers = [
     "Operating System :: OS Independent",
     "Programming Language :: Python",
     "Programming Language :: Python :: 3.9",
-    "Programming Language :: Python :: 3.10",
-    "Programming Language :: Python :: 3.11",
-    "Programming Language :: Python :: 3.12",
     "License :: OSI Approved :: Apache Software License",
 ]
 name = "nomad-simulations"
@@ -30,7 +27,7 @@ maintainers = [
 ]
 license = { file = "LICENSE" }
 dependencies = [
-    "nomad-lab>=1.2.2dev578",
+    "nomad-lab>=1.3.0",
     "matid>=2.0.0.dev2",
 ]
 
@@ -47,7 +44,6 @@ dev = [
     "pytest-timeout",
     "pytest-cov",
     "structlog",
-    "lxml_html_clean>=0.1.0"
 ]
 
 [tool.ruff]

diff --git a/src/nomad_simulations/schema_packages/general.py b/src/nomad_simulations/schema_packages/general.py
@@ -21,7 +21,7 @@
 import numpy as np
 
 from nomad.config import config
-from nomad.datamodel.data import EntryData
+from nomad.datamodel.data import Schema
 from nomad.datamodel.metainfo.annotations import ELNAnnotation
 from nomad.datamodel.metainfo.basesections import Activity, Entity
 from nomad.metainfo import Datetime, Quantity, SchemaPackage, Section, SubSection
@@ -163,7 +163,7 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         pass
 
 
-class Simulation(BaseSimulation, EntryData):
+class Simulation(BaseSimulation, Schema):
     """
     A `Simulation` is a computational calculation that produces output data from a given input model system
     and input (model) methodological parameters. The output properties obtained from the simulation are stored
@@ -264,7 +264,7 @@ def get_composition_recurs(system: ModelSystem, atom_labels: List[str]) -> None:
         get_composition_recurs(system=system_parent, atom_labels=atom_labels)
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super(EntryData, self).normalize(archive, logger)
+        super(Schema, self).normalize(archive, logger)
 
         # Finding which is the representative system of a calculation: typically, we will
         # define it as the last system reported (TODO CHECK THIS!).
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	14	2	86%	53–55
atoms_state.py	190	21	89%	32–34, 220–223, 247, 302–303, 371–372, 374, 556, 568–569, 630–634, 649–653, 660
general.py	75	7	91%	30–31, 99, 163, 273–274, 284
model_method.py	265	77	71%	29–31, 190–193, 196–203, 295–296, 316, 337–356, 372–398, 401–418, 772, 783, 825–832, 870, 889, 969, 1026, 1101, 1215
model_system.py	261	22	92%	45–47, 514–517, 565–572, 746–747, 969–973, 979–980, 988–989, 994, 1017
numerical_settings.py	263	65	75%	32–34, 166, 236, 238–239, 242–245, 249–250, 257–260, 269–272, 276–279, 281–284, 289–292, 298–301, 472–499, 574, 609–612, 636, 639, 684, 686–689, 693, 697, 744, 748–769, 824–825, 892, 901–903, 906
outputs.py	101	8	92%	26–27, 230–233, 273–276, 301, 303
physical_property.py	94	4	96%	38–40, 219
variables.py	64	11	83%	27–29, 115, 138, 158–159, 162, 184, 207, 227
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	27–29, 154–155
band_structure.py	111	22	80%	28–30, 250–283, 296, 303, 339–340, 343
energies.py	26	5	81%	26–28, 58, 86
fermi_surface.py	17	4	76%	26–28, 59
hopping_matrix.py	29	5	83%	26–28, 76, 111
permittivity.py	48	8	83%	26–28, 116–124
spectral_profile.py	256	124	52%	28–30, 76–79, 114–117, 218–319, 375–387, 412–415, 435, 440–443, 485–521, 545, 592–595, 611–612, 617–623
src/nomad_simulations/schema_packages/utils
utils.py	68	14	79%	26–28, 78–87, 96–97, 102, 105
TOTAL	1956	408	79%