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9 | 9 |
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10 | 10 | class Test_FStarDiagram(PymatgenTest):
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11 | 11 | def setUp(self):
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12 |
| - self.cif_gz = tarfile.open(f"{TEST_FILES_DIR}/fstar/fstar.tar.gz", "r") |
13 | 12 | self.struct_list = [
|
14 |
| - CifParser.from_str(self.cif_gz.extractfile(file).read().decode("utf-8")).get_structures( |
15 |
| - primitive=False, symmetrized=True, check_occu=False |
16 |
| - )[0] |
17 |
| - for file in self.cif_gz.getnames() |
| 13 | + CifParser(f"{TEST_FILES_DIR}/rhomb_3478.cif").get_structures(primitive=False, symmeterized=True)[0] |
18 | 14 | ]
|
19 | 15 | self.fstar = FStarDiagram(structures=self.struct_list)
|
20 | 16 |
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21 | 17 | def test_edit_fstar_diagram(self):
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22 |
| - assert self.fstar.site_labels == ["[0. 0. 0.25]O", "[0. 0. 0.5]Co", "[0. 0. 0.]Li"] |
| 18 | + assert self.fstar.site_labels == ["[0.890001 0.890001 0.890001]O", "[0. 0. 0.]Cu", "[0.5 0.5 0.5]Al"] |
23 | 19 | new = FStarDiagram(structures=self.struct_list)
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24 | 20 | assert self.fstar.plot == new.plot
|
25 |
| - new.combine_sites(site_lists=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) |
| 21 | + new.combine_sites(site_lists=[["[0. 0. 0.]Cu", "[0.5 0.5 0.5]Al"]]) |
26 | 22 | assert new.site_labels == [
|
27 |
| - "[0. 0. 0.25]O", |
28 |
| - "[0. 0. 0.5]Co", |
29 |
| - "[0. 0. 0.]Li", |
30 |
| - "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", |
| 23 | + "[0.890001 0.890001 0.890001]O", |
| 24 | + "[0. 0. 0.]Cu", |
| 25 | + "[0.5 0.5 0.5]Al", |
| 26 | + "['[0. 0. 0.]Cu', '[0.5 0.5 0.5]Al']", |
31 | 27 | ]
|
32 |
| - assert list(new.fstar_coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( |
33 |
| - self.fstar.fstar_coords["[0. 0. 0.]Li"].to_numpy() + self.fstar.fstar_coords["[0. 0. 0.5]Co"].to_numpy() |
| 28 | + assert list(new.fstar_coords["['[0. 0. 0.]Cu', '[0.5 0.5 0.5]Al']"].to_numpy()) == list( |
| 29 | + self.fstar.fstar_coords["[0. 0. 0.]Cu"].to_numpy() + self.fstar.fstar_coords["[0.5 0.5 0.5]Al"].to_numpy() |
34 | 30 | )
|
35 |
| - new.set_plot_list(site_list=["[0. 0. 0.5]Co", "[0. 0. 0.25]O", "[0. 0. 0.]Li"]) |
| 31 | + new.set_plot_list(site_list=["[0. 0. 0.]Cu", "[0.890001 0.890001 0.890001]O", "[0.5 0.5 0.5]Al"]) |
36 | 32 | assert self.fstar.plot_list != new.plot_list
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37 | 33 | new.make_plot()
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38 | 34 | assert self.fstar.plot != new.plot
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