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test: try SrTiO3 instead of n2 in robocrys
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n0w0f committed Feb 12, 2024
1 parent c497723 commit 7bcc5f4
Showing 1 changed file with 8 additions and 3 deletions.
11 changes: 8 additions & 3 deletions tests/test_textrep.py
Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,12 @@ def test_get_crystal_llm_rep() -> None:
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

#TODO: check N2 robocrys represetation
# 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

def test_get_robocrys_rep() -> None:
excepted_output = "SrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sr(1)2+ is bonded to twelve equivalent O(1)2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.77 Å. Ti(1)4+ is bonded to six equivalent O(1)2- atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ti(1)-O(1) bond lengths are 1.96 Å. O(1)2- is bonded in a distorted linear geometry to four equivalent Sr(1)2+ and two equivalent Ti(1)4+ atoms."
assert srtio3_p1.get_robocrys_rep() == excepted_output

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