chore: some more test for robocrys

tests/data/SrTiO3_p1.cif

@@ -0,0 +1,37 @@
+# generated using pymatgen
+data_SrTiO3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.91270131
+_cell_length_b   3.91270131
+_cell_length_c   3.91270131
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   SrTiO3
+_chemical_formula_sum   'Sr1 Ti1 O3'
+_cell_volume   59.90045031
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_type_symbol
+ _atom_type_oxidation_number
+  Sr2+  2.0
+  Ti4+  4.0
+  O2-  -2.0
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sr2+  Sr0  1  0.00000000  0.00000000  0.00000000  1
+  Ti4+  Ti1  1  0.50000000  0.50000000  0.50000000  1
+  O2-  O2  1  0.50000000  0.00000000  0.50000000  1
+  O2-  O3  1  0.50000000  0.50000000  0.00000000  1
+  O2-  O4  1  0.00000000  0.50000000  0.50000000  1

tests/data/SrTiO3_symmetrized.cif

@@ -0,0 +1,82 @@
+# generated using pymatgen
+data_SrTiO3
+_symmetry_space_group_name_H-M   Pm-3m
+_cell_length_a   3.91270131
+_cell_length_b   3.91270131
+_cell_length_c   3.91270131
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   221
+_chemical_formula_structural   SrTiO3
+_chemical_formula_sum   'Sr1 Ti1 O3'
+_cell_volume   59.90045031
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+  2  '-x, -y, -z'
+  3  '-y, x, z'
+  4  'y, -x, -z'
+  5  '-x, -y, z'
+  6  'x, y, -z'
+  7  'y, -x, z'
+  8  '-y, x, -z'
+  9  'x, -y, -z'
+  10  '-x, y, z'
+  11  '-y, -x, -z'
+  12  'y, x, z'
+  13  '-x, y, -z'
+  14  'x, -y, z'
+  15  'y, x, -z'
+  16  '-y, -x, z'
+  17  'z, x, y'
+  18  '-z, -x, -y'
+  19  'z, -y, x'
+  20  '-z, y, -x'
+  21  'z, -x, -y'
+  22  '-z, x, y'
+  23  'z, y, -x'
+  24  '-z, -y, x'
+  25  '-z, x, -y'
+  26  'z, -x, y'
+  27  '-z, -y, -x'
+  28  'z, y, x'
+  29  '-z, -x, y'
+  30  'z, x, -y'
+  31  '-z, y, x'
+  32  'z, -y, -x'
+  33  'y, z, x'
+  34  '-y, -z, -x'
+  35  'x, z, -y'
+  36  '-x, -z, y'
+  37  '-y, z, -x'
+  38  'y, -z, x'
+  39  '-x, z, y'
+  40  'x, -z, -y'
+  41  '-y, -z, x'
+  42  'y, z, -x'
+  43  '-x, -z, -y'
+  44  'x, z, y'
+  45  'y, -z, -x'
+  46  '-y, z, x'
+  47  'x, -z, y'
+  48  '-x, z, -y'
+loop_
+ _atom_type_symbol
+ _atom_type_oxidation_number
+  Sr2+  2.0
+  Ti4+  4.0
+  O2-  -2.0
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sr2+  Sr0  1  0.00000000  0.00000000  0.00000000  1
+  Ti4+  Ti1  1  0.50000000  0.50000000  0.50000000  1
+  O2-  O2  3  0.00000000  0.50000000  0.50000000  1

tests/test_textrep.py

@@ -4,6 +4,8 @@
 THIS_DIR = os.path.dirname(os.path.abspath(__file__))
 
 N2 = TextRep.from_input(os.path.join(THIS_DIR, "data", "N2.cif"))
+srtio3_p1 = TextRep.from_input(os.path.join(THIS_DIR, "data", "SrTiO3_p1.cif"))
+srtio3_symmetrized = TextRep.from_input(os.path.join(THIS_DIR, "data", "SrTiO3_symmetrized.cif"))
 
 
 def test_get_cif_string() -> None:
@@ -28,6 +30,10 @@ def test_get_crystal_llm_rep() -> None:
     expected_output = "5.6 5.6 5.6\n90 90 90\nN0+\n0.48 0.98 0.52\nN0+\n0.98 0.52 0.48\nN0+\n0.02 0.02 0.02\nN0+\n0.52 0.48 0.98"
     assert N2.get_crystal_llm_rep() == expected_output
 
+def test_robocrys_for_cif_format() -> None:
+    assert srtio3_p1.get_robocrys_rep() == srtio3_symmetrized.get_robocrys_rep()
+
 def test_get_robocrys_rep() -> None:
     excepted_output = "N2 is Indium-like structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia atoms. N(1) is bonded in a 1-coordinate geometry to  atoms."
-    assert N2.get_robocrys_rep() == excepted_output
+    assert N2.get_robocrys_rep() == excepted_output
+