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Updates coordinate system code to string format in model setup
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+3
-7
lines changed

2 files changed

+3
-7
lines changed

tests/functional_tests/fitting/test_single-fit.py

Lines changed: 2 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -101,10 +101,8 @@ def test_single_fit_neutron_pd_tof_si() -> None:
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# Create and configure sample model
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model = SampleModel('si')
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model.space_group.name_h_m = 'F d -3 m'
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model.space_group.it_coordinate_system_code = 2
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model.space_group.it_coordinate_system_code = '2'
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model.cell.length_a = 5.431
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model.cell.length_b = 5.431
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model.cell.length_c = 5.431
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model.atom_sites.add('Si', 'Si', 0.125, 0.125, 0.125, b_iso=0.5)
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model.show_as_cif()
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@@ -205,10 +203,8 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
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# Create and configure sample model
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model = SampleModel('ncaf')
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model.space_group.name_h_m = 'I 21 3'
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model.space_group.it_coordinate_system_code = 1
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model.space_group.it_coordinate_system_code = '1'
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model.cell.length_a = 10.250256
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model.cell.length_b = 10.250256
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model.cell.length_c = 10.250256
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model.atom_sites.add('Ca', 'Ca', 0.4661, 0.0, 0.25, b_iso=0.9)
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model.atom_sites.add('Al', 'Al', 0.25171, 0.25171, 0.25171, b_iso=0.66)
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model.atom_sites.add('Na', 'Na', 0.08481, 0.08481, 0.08481, b_iso=1.9)

tutorials/advanced_single-fit_pd-neut-tof_Si-SEPD.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -30,7 +30,7 @@
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# %%
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model.space_group.name_h_m = 'F d -3 m'
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model.space_group.it_coordinate_system_code = 2
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model.space_group.it_coordinate_system_code = '2'
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# %% [markdown]
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# ### Define unit cell

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