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Empty model system and outputs
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JosePizarro3 committed Sep 27, 2024
1 parent 38a3184 commit 7e79444
Showing 1 changed file with 23 additions and 1 deletion.
24 changes: 23 additions & 1 deletion src/nomad_parser_vasp/parsers/parser.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,9 @@

from nomad.config import config
from nomad.parsing.parser import MatchingParser
from nomad_simulations.schema_packages.general import Program, Simulation
from nomad_simulations.schema_packages.model_system import ModelSystem
from nomad_simulations.schema_packages.outputs import Outputs
from nomad_simulations.schema_packages.workflow import SinglePoint

configuration = config.get_plugin_entry_point(
Expand All @@ -29,6 +32,25 @@ def parse(
self.basename = os.path.basename(self.mainfile)
self.archive = archive

# Adding Simulation to data
simulation = Simulation()
simulation.program = Program(
name='Wannier90',
version=self.wout_parser.get('version', ''),
)
archive.data = simulation

# ModelSystem
model_system = ModelSystem()
simulation.model_system.append(model_system)

# Outputs
outputs = Outputs()
simulation.outputs.append(outputs)

# Workflow section
workflow = SinglePoint()
self.archive.workflow2 = workflow
workflow.normalize(archive=archive, logger=logger)
print('DFT')
print(workflow)
archive.workflow2 = workflow

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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_parser_vasp/parsers
   __init__.py9278%20–22
   parser.py301840%7–10, 30–56
src/nomad_parser_vasp/schema_packages
   __init__.py8275%9–11
   schema_package.py18180%1–38
TOTAL654038% 

Tests Skipped Failures Errors Time
1 0 💤 0 ❌ 0 🔥 12.704s ⏱️

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