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Extend tests with mismatch in position and chemical symbol
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ndaelman committed Oct 7, 2024
1 parent 9295016 commit 8ad7c72
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19 changes: 19 additions & 0 deletions tests/test_model_system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -34,6 +34,7 @@
from . import logger
from .conftest import generate_atomic_cell


class TestAtomicCell:
"""
Test the `AtomicCell`, `Cell` and `GeometricSpace` classes defined in model_system.py
Expand Down Expand Up @@ -142,6 +143,24 @@ class TestAtomicCell:
),
{'lt': True, 'gt': False, 'eq': False},
), # one is a subset of the other
(
AtomicCell(
positions=[[1, 0, 0], [0, 1, 0]],
atoms_state=[
AtomsState(chemical_symbol='H'),
AtomsState(chemical_symbol='O'),
],
),
AtomicCell(
positions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
atoms_state=[
AtomsState(chemical_symbol='H'),
AtomsState(chemical_symbol='H'),
AtomsState(chemical_symbol='O'),
],
),
{'lt': False, 'gt': False, 'eq': False},
),
(
AtomicCell(
positions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py15287%57–59
   atoms_state.py1902189%31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
   basis_set.py2402888%8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
   general.py89891%22–25, 139, 203, 313–314, 324
   model_method.py2657771%28–30, 189–192, 195–202, 294–295, 315, 336–357, 373–399, 402–419, 773, 784, 826–833, 871, 890, 970, 1027, 1102, 1216
   model_system.py3253390%45–48, 239, 250, 254, 257, 260, 286, 372–373, 450–451, 631–634, 681–688, 862–863, 1084–1088, 1094–1095, 1103–1104, 1109, 1132
   numerical_settings.py2596176%30–32, 235, 237–238, 241–244, 248–249, 256–259, 268–271, 275–278, 280–283, 288–291, 297–300, 487–514, 589, 624–627, 651, 654, 699, 701–704, 708, 712, 759, 763–784, 839–840, 907
   outputs.py1201092%27–28, 270–273, 313–316, 341, 343, 380, 399
   physical_property.py102793%38–40, 220, 349–351
   variables.py861286%26–28, 116, 139, 163, 185, 207, 229, 251, 274, 294
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%26–28, 153–154
   band_structure.py1232580%27–29, 250–283, 296, 303, 339–340, 343, 390–391, 396
   energies.py42979%25–27, 54, 75, 100, 121, 137, 152
   fermi_surface.py17476%25–27, 58
   forces.py22673%26–28, 55, 75, 98
   greens_function.py991387%25–27, 228–229, 232, 253–254, 257, 278–279, 282, 418
   hopping_matrix.py29583%25–27, 76, 112
   permittivity.py48883%25–27, 115–123
   spectral_profile.py26012851%27–29, 75–78, 113–116, 217–318, 374–386, 411–414, 434, 439–442, 484–520, 544, 591–594, 610–611, 616–622
   thermodynamics.py752764%25–27, 53, 74, 90, 99, 108, 119, 128, 155, 165, 175, 190–192, 195, 211, 231–233, 236, 252, 272–274, 277
src/nomad_simulations/schema_packages/utils
   utils.py801779%27–32, 86–95, 104–105, 110, 113, 190–191
TOTAL256351080% 

Tests Skipped Failures Errors Time
397 0 💤 0 ❌ 0 🔥 6.087s ⏱️

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