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Convert ocean test update to NOMAD section interface
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[email protected] committed Oct 29, 2024
1 parent 30ec66d commit e85958f
Showing 1 changed file with 2 additions and 4 deletions.
6 changes: 2 additions & 4 deletions tests/test_oceanparser.py
Original file line number Diff line number Diff line change
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import pytest
import numpy as np
import re

from nomad.datamodel import EntryArchive
from electronicparsers.ocean import OceanParser
Expand Down Expand Up @@ -65,9 +64,8 @@ def test_tio2(parser):
assert sec_bse.core_hole.broadening.to('eV').magnitude == approx(0.89)

sec_ocean_screen = sec_method[-1].x_ocean_screen
for screen_param in vars(x_ocean_screen_parameters).keys():
if re.match('x_ocean_', screen_param):
assert getattr(sec_ocean_screen, screen_param) is not None
for screen_param in x_ocean_screen_parameters.m_def.quantities:
assert sec_ocean_screen.m_is_set(screen_param)
assert sec_ocean_screen.x_ocean_dft_energy_range == approx(150.0)

# Calculation
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