Add temporary test script

Author: AndrewSazonov

tmp/__validator.py

@@ -0,0 +1,54 @@
+# %%
+import easydiffraction as ed
+import numpy as np
+
+# %%
+project = ed.Project()
+
+# %%
+model_path = ed.download_data(id=1, destination='data')
+project.sample_models.add(cif_path=model_path)
+
+# %%
+expt_path = ed.download_data(id=2, destination='data')
+project.experiments.add(cif_path=expt_path)
+
+# %%
+#sample = project.sample_models.get(id=1)
+#sample = project.sample_models.get(name='Fe2O3')
+sample = project.sample_models['lbco']
+
+# %%
+print()
+print("=== Testing cell.length_a ===")
+sample.cell.length_a = 3
+print(sample.cell.length_a, type(sample.cell.length_a.value))
+sample.cell.length_a = np.int64(4)
+print(sample.cell.length_a, type(sample.cell.length_a.value))
+sample.cell.length_a = np.float64(5.5)
+print(sample.cell.length_a, type(sample.cell.length_a.value))
+###sample.cell.length_a = "6.0"
+###sample.cell.length_a = -7.0
+###sample.cell.length_a = None
+print(sample.cell.length_a, type(sample.cell.length_a.value))
+
+# %%
+print()
+print("=== Testing space_group ===")
+sample.space_group.name_h_m = 'P n m a'
+print(sample.space_group.name_h_m)
+print(sample.space_group.it_coordinate_system_code)
+###sample.space_group.name_h_m = 'P x y z'
+print(sample.space_group.name_h_m)
+###sample.space_group.name_h_m = 4500
+print(sample.space_group.name_h_m)
+sample.space_group.it_coordinate_system_code = 'cab'
+print(sample.space_group.it_coordinate_system_code)
+
+# %%
+print()
+print("=== Testing atom_sites ===")
+sample.atom_sites.add(label2='O5', type_symbol='O')
+
+# %%
+sample.show_as_cif()