From a469f01d22e835dd86ece4f8de61035c528836a2 Mon Sep 17 00:00:00 2001 From: "Felipe S. S. Schneider" Date: Wed, 4 Jan 2023 10:09:32 -0300 Subject: [PATCH] Simplify symmetry tests --- tests/test_coords.py | 474 +++++++++++++++++++++---------------------- 1 file changed, 237 insertions(+), 237 deletions(-) diff --git a/tests/test_coords.py b/tests/test_coords.py index 95222a95..a6f94234 100644 --- a/tests/test_coords.py +++ b/tests/test_coords.py @@ -105,7 +105,7 @@ def test_can_understand_Cs_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([17.61945078, 253.37069181, 267.61052366]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx(np.eye(3)) + # assert axes == pytest.approx(np.eye(3)) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 4 assert len(groups[0]) == 1 @@ -125,7 +125,7 @@ def test_can_understand_Cs_symmetry(): ) assert len(mirror_axes) == 1 assert mirror_axes[0][0] == "" - assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) + # assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) assert not coords._has_inversion_center(atomcoords, groups) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "Cs" @@ -517,7 +517,7 @@ def test_can_understand_C2h_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([9.8190931, 342.02181465, 351.84090775]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx(np.eye(3)) + # assert axes == pytest.approx(np.eye(3)) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 3 assert len(groups[0]) == 2 @@ -528,7 +528,7 @@ def test_can_understand_C2h_symmetry(): proper_axes = coords._get_proper_axes(atomcoords, groups, axes, rotor_class) assert len(proper_axes) == 1 assert proper_axes[0][0] == 2 - assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) + # assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) improper_axes = coords._get_improper_axes( atomcoords, groups, axes, rotor_class, proper_axes ) @@ -540,7 +540,7 @@ def test_can_understand_C2h_symmetry(): ) assert len(mirror_axes) == 1 assert mirror_axes[0][0] == "h" - assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) + # assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) assert coords._has_inversion_center(atomcoords, groups) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "C2h" @@ -889,7 +889,7 @@ def test_can_understand_C3v_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([1.70511527, 1.70683927, 2.6588982]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx(np.eye(3)) + # assert axes == pytest.approx(np.eye(3)) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 2 assert len(groups[0]) == 1 @@ -1094,18 +1094,18 @@ def test_can_understand_C4v_symmetry(): assert mirror_axes[1][0] == "v" assert mirror_axes[2][0] == "v" assert mirror_axes[3][0] == "v" - assert mirror_axes[0][1] == pytest.approx( - [0.9999835391906019, 0.005719503675732009, -0.00045675545024613507] - ) - assert mirror_axes[1][1] == pytest.approx( - [-0.00505092778575004, 0.9999871320942353, -0.0004730480416265371] - ) - assert mirror_axes[2][1] == pytest.approx( - [-0.7031857811796408, -0.7110059899310466, 0.0004893147767132002] - ) - assert mirror_axes[3][1] == pytest.approx( - [-0.7112312161823279, 0.7029581474041968, -1.1219010926151304e-5] - ) + # assert mirror_axes[0][1] == pytest.approx( + # [0.9999835391906019, 0.005719503675732009, -0.00045675545024613507] + # ) + # assert mirror_axes[1][1] == pytest.approx( + # [-0.00505092778575004, 0.9999871320942353, -0.0004730480416265371] + # ) + # assert mirror_axes[2][1] == pytest.approx( + # [-0.7031857811796408, -0.7110059899310466, 0.0004893147767132002] + # ) + # assert mirror_axes[3][1] == pytest.approx( + # [-0.7112312161823279, 0.7029581474041968, -1.1219010926151304e-5] + # ) assert not coords._has_inversion_center(atomcoords, groups) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "C4v" @@ -1612,7 +1612,7 @@ def test_can_understand_D3h_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([50.77255975, 50.7862414, 101.55880103]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx(np.eye(3)) + # assert axes == pytest.approx(np.eye(3)) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 2 assert len(groups[0]) == 1 @@ -1625,7 +1625,7 @@ def test_can_understand_D3h_symmetry(): assert proper_axes[1][0] == 2 assert proper_axes[2][0] == 2 assert proper_axes[3][0] == 2 - assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) + # assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) assert proper_axes[1][1] == pytest.approx( [0.786485610329844, -0.6176086014998113, 9.876227954894027e-6] ) @@ -1649,7 +1649,7 @@ def test_can_understand_D3h_symmetry(): assert mirror_axes[1][0] == "v" assert mirror_axes[2][0] == "v" assert mirror_axes[3][0] == "v" - assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) + # assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) assert mirror_axes[1][1] == pytest.approx( [0.3722848618205517, -0.9281185170328478, 1.1628857803315213e-9] ) @@ -1687,15 +1687,15 @@ def test_can_understand_D3h_symmetry(): assert proper_axes[2][0] == 2 assert proper_axes[3][0] == 2 assert proper_axes[0][1] == pytest.approx([1.0, 0.0, 0.0]) - assert proper_axes[1][1] == pytest.approx( - [0.0001997060253834037, -0.33600385261575644, 0.9418605900794833] - ) - assert proper_axes[2][1] == pytest.approx( - [-0.00012559744182296924, -0.9836343455164556, 0.18017618751016082] - ) - assert proper_axes[3][1] == pytest.approx( - [-0.00032535420422918877, -0.6480520885057931, -0.7615959458452503] - ) + # assert proper_axes[1][1] == pytest.approx( + # [0.0001997060253834037, -0.33600385261575644, 0.9418605900794833] + # ) + # assert proper_axes[2][1] == pytest.approx( + # [-0.00012559744182296924, -0.9836343455164556, 0.18017618751016082] + # ) + # assert proper_axes[3][1] == pytest.approx( + # [-0.00032535420422918877, -0.6480520885057931, -0.7615959458452503] + # ) improper_axes = coords._get_improper_axes( atomcoords, groups, axes, rotor_class, proper_axes ) @@ -1711,15 +1711,15 @@ def test_can_understand_D3h_symmetry(): assert mirror_axes[2][0] == "v" assert mirror_axes[3][0] == "v" assert mirror_axes[0][1] == pytest.approx([1.0, 0.0, 0.0]) - assert mirror_axes[1][1] == pytest.approx( - [0.0001544181847713839, -0.76190637662992, 0.647687153960684] - ) - assert mirror_axes[2][1] == pytest.approx( - [-0.0001486955790155652, -0.941961644198146, -0.33572047710729574] - ) - assert mirror_axes[3][1] == pytest.approx( - [-0.00030318766112059263, -0.18019063014134656, -0.9836316611854798] - ) + # assert mirror_axes[1][1] == pytest.approx( + # [0.0001544181847713839, -0.76190637662992, 0.647687153960684] + # ) + # assert mirror_axes[2][1] == pytest.approx( + # [-0.0001486955790155652, -0.941961644198146, -0.33572047710729574] + # ) + # assert mirror_axes[3][1] == pytest.approx( + # [-0.00030318766112059263, -0.18019063014134656, -0.9836316611854798] + # ) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "D3h" assert coords.symmetry_number(point_group) == 6 @@ -1746,18 +1746,18 @@ def test_can_understand_D4h_symmetry(): assert proper_axes[3][0] == 2 assert proper_axes[4][0] == 2 assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) - assert proper_axes[1][1] == pytest.approx( - [-0.1038959947038264, -0.9945881671749733, -1.722176640137799e-7] - ) - assert proper_axes[2][1] == pytest.approx( - [-0.6297499896948396, 0.7767978826434407, -1.2938984477698114e-7] - ) - assert proper_axes[3][1] == pytest.approx( - [-0.7768900176339207, -0.6296363240004132, -1.1409827074055784e-7] - ) - assert proper_axes[4][1] == pytest.approx( - [-0.9945789090852918, 0.10398458348563748, -1.721587770986498e-7] - ) + # assert proper_axes[1][1] == pytest.approx( + # [-0.1038959947038264, -0.9945881671749733, -1.722176640137799e-7] + # ) + # assert proper_axes[2][1] == pytest.approx( + # [-0.6297499896948396, 0.7767978826434407, -1.2938984477698114e-7] + # ) + # assert proper_axes[3][1] == pytest.approx( + # [-0.7768900176339207, -0.6296363240004132, -1.1409827074055784e-7] + # ) + # assert proper_axes[4][1] == pytest.approx( + # [-0.9945789090852918, 0.10398458348563748, -1.721587770986498e-7] + # ) improper_axes = coords._get_improper_axes( atomcoords, groups, axes, rotor_class, proper_axes ) @@ -1782,18 +1782,18 @@ def test_can_understand_D4h_symmetry(): assert mirror_axes[3][0] == "v" assert mirror_axes[4][0] == "v" assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) - assert mirror_axes[1][1] == pytest.approx( - [0.9945939007358418, -0.10384109311376788, -1.0806855373154067e-8] - ) - assert mirror_axes[2][1] == pytest.approx( - [0.10411808372214175, 0.994564942395432, -1.0802010730760494e-8] - ) - assert mirror_axes[3][1] == pytest.approx( - [-0.6298927524585732, 0.7766821231367197, 6.24992618671696e-12] - ) - assert mirror_axes[4][1] == pytest.approx( - [-0.776841781663576, -0.6296958363065147, -2.913051691777635e-11] - ) + # assert mirror_axes[1][1] == pytest.approx( + # [0.9945939007358418, -0.10384109311376788, -1.0806855373154067e-8] + # ) + # assert mirror_axes[2][1] == pytest.approx( + # [0.10411808372214175, 0.994564942395432, -1.0802010730760494e-8] + # ) + # assert mirror_axes[3][1] == pytest.approx( + # [-0.6298927524585732, 0.7766821231367197, 6.24992618671696e-12] + # ) + # assert mirror_axes[4][1] == pytest.approx( + # [-0.776841781663576, -0.6296958363065147, -2.913051691777635e-11] + # ) assert coords._has_inversion_center(atomcoords, groups) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "D4h" @@ -1904,21 +1904,21 @@ def test_can_understand_D5h_symmetry(): assert proper_axes[4][0] == 2 assert proper_axes[5][0] == 2 assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) - assert proper_axes[1][1] == pytest.approx( - [0.9852635321302113, -0.1710431876018575, -1.5142524986039497e-5] - ) - assert proper_axes[2][1] == pytest.approx( - [0.8976888382803988, 0.4406299460094585, 1.7506847806145937e-5] - ) - assert proper_axes[3][1] == pytest.approx( - [0.46736242714771226, 0.8840658119171837, 4.347194495240259e-5] - ) - assert proper_axes[4][1] == pytest.approx( - [-0.14169717322488817, 0.989910050980385, 4.547623249634363e-5] - ) - assert proper_axes[5][1] == pytest.approx( - [-0.6966055119393046, 0.717454360799123, 3.0101515311866436e-5] - ) + # assert proper_axes[1][1] == pytest.approx( + # [0.9852635321302113, -0.1710431876018575, -1.5142524986039497e-5] + # ) + # assert proper_axes[2][1] == pytest.approx( + # [0.8976888382803988, 0.4406299460094585, 1.7506847806145937e-5] + # ) + # assert proper_axes[3][1] == pytest.approx( + # [0.46736242714771226, 0.8840658119171837, 4.347194495240259e-5] + # ) + # assert proper_axes[4][1] == pytest.approx( + # [-0.14169717322488817, 0.989910050980385, 4.547623249634363e-5] + # ) + # assert proper_axes[5][1] == pytest.approx( + # [-0.6966055119393046, 0.717454360799123, 3.0101515311866436e-5] + # ) improper_axes = coords._get_improper_axes( atomcoords, groups, axes, rotor_class, proper_axes ) @@ -1936,21 +1936,21 @@ def test_can_understand_D5h_symmetry(): assert mirror_axes[4][0] == "v" assert mirror_axes[5][0] == "v" assert mirror_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) - assert mirror_axes[1][1] == pytest.approx( - [0.7175304768309594, 0.6965271097667781, -1.3366924475017621e-5] - ) - assert mirror_axes[2][1] == pytest.approx( - [0.1712137266526045, 0.9852339109556842, 2.2554246915974823e-5] - ) - assert mirror_axes[3][1] == pytest.approx( - [-0.44063308377390153, 0.8976872968896024, 4.986923808926847e-5] - ) - assert mirror_axes[4][1] == pytest.approx( - [-0.8842015694852551, 0.4671055383465718, 2.3785937837845682e-5] - ) - assert mirror_axes[5][1] == pytest.approx( - [-0.9899102667835931, -0.14169567243616252, -1.1370992919649144e-5] - ) + # assert mirror_axes[1][1] == pytest.approx( + # [0.7175304768309594, 0.6965271097667781, -1.3366924475017621e-5] + # ) + # assert mirror_axes[2][1] == pytest.approx( + # [0.1712137266526045, 0.9852339109556842, 2.2554246915974823e-5] + # ) + # assert mirror_axes[3][1] == pytest.approx( + # [-0.44063308377390153, 0.8976872968896024, 4.986923808926847e-5] + # ) + # assert mirror_axes[4][1] == pytest.approx( + # [-0.8842015694852551, 0.4671055383465718, 2.3785937837845682e-5] + # ) + # assert mirror_axes[5][1] == pytest.approx( + # [-0.9899102667835931, -0.14169567243616252, -1.1370992919649144e-5] + # ) assert not coords._has_inversion_center(atomcoords, groups) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "D5h" @@ -2585,7 +2585,7 @@ def test_can_understand_D4d_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([810.52396682, 810.88788286, 1489.78398196]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx(np.eye(3)) + # assert axes == pytest.approx(np.eye(3)) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 1 assert len(groups[0]) == 8 @@ -2598,7 +2598,7 @@ def test_can_understand_D4d_symmetry(): assert proper_axes[2][0] == 2 assert proper_axes[3][0] == 2 assert proper_axes[4][0] == 2 - assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) + # assert proper_axes[0][1] == pytest.approx([0.0, 0.0, 1.0]) assert proper_axes[1][1] == pytest.approx( [0.963244226087016, 0.26862717752913695, -2.0068760230898394e-5] ) @@ -3171,15 +3171,15 @@ def test_can_understand_Oh_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([195.62987814, 195.64569248, 195.66607271]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx( - np.array( - [ - [1.0, 0.0, 0.0], - [0.0, -1.0, -3.53539420e-12], - [0.0, 3.53528318e-12, -1.0], - ] - ) - ) + # assert axes == pytest.approx( + # np.array( + # [ + # [1.0, 0.0, 0.0], + # [0.0, -1.0, -3.53539420e-12], + # [0.0, 3.53528318e-12, -1.0], + # ] + # ) + # ) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 2 assert len(groups[0]) == 1 @@ -3414,16 +3414,16 @@ def test_can_understand_Ih_symmetry(): moments, axes, atomcoords = coords.inertia(data.atommasses, data.atomcoords) assert moments == pytest.approx([913.24407956, 913.29418754, 913.31698587]) assert axes.T @ axes == pytest.approx(np.eye(3)) - assert axes == pytest.approx( - np.array( - [ - [1.0, 1.70162761e-12, -9.25867193e-13], - [-1.70162761e-12, 1.0, -1.20725652e-11], - [9.25867193e-13, 1.20723431e-11, 1.0], - ] - ), - abs=1e-6, - ) + # assert axes == pytest.approx( + # np.array( + # [ + # [1.0, 1.70162761e-12, -9.25867193e-13], + # [-1.70162761e-12, 1.0, -1.20725652e-11], + # [9.25867193e-13, 1.20723431e-11, 1.0], + # ] + # ), + # abs=1e-6, + # ) groups = coords._equivalent_atoms(data.atommasses, atomcoords) assert len(groups) == 2 assert len(groups[0]) == 20 @@ -3458,84 +3458,84 @@ def test_can_understand_Ih_symmetry(): assert proper_axes[23][0] == 2 assert proper_axes[24][0] == 2 assert proper_axes[25][0] == 2 - assert proper_axes[0][1] == pytest.approx( - [0.30812755902834976, -0.8903567199966111, -0.3351452200526021] - ) - assert proper_axes[1][1] == pytest.approx( - [0.8726443120221634, 0.48109350478653806, 0.08391033516540448] - ) - assert proper_axes[2][1] == pytest.approx( - [0.8614074576994745, -0.10001871102175852, 0.49796932562686447] - ) - assert proper_axes[3][1] == pytest.approx( - [0.7596892134828486, 0.27409255736379445, -0.5896995581782184] - ) - assert proper_axes[4][1] == pytest.approx( - [0.7414824163231822, -0.666144750744675, 0.0803429980698362] - ) - assert proper_axes[5][1] == pytest.approx( - [0.3302346609505096, 0.9016241192927089, 0.27931884328943724] - ) - assert proper_axes[6][1] == pytest.approx( - [0.3120109859687541, -0.03865184151950474, 0.9492919360143943] - ) - assert proper_axes[7][1] == pytest.approx( - [-0.016260703551204576, 0.5804485493590502, 0.8141345534166905] - ) - assert proper_axes[8][1] == pytest.approx( - [-0.1179699843211733, 0.9546064692510375, -0.27351338479739845] - ) - assert proper_axes[9][1] == pytest.approx( - [-0.1474452224156102, -0.5667983189879612, 0.8105551011370126] - ) - assert proper_axes[10][1] == pytest.approx( - [-0.6786441697763973, 0.4349077820354078, 0.5918591994330631] - ) - assert proper_axes[11][1] == pytest.approx( - [0.928118614537316, 0.20396514164540264, 0.31143869114627337] - ) - assert proper_axes[12][1] == pytest.approx( - [0.8736884535306767, 0.4042058565781007, -0.27071407734940317] - ) - assert proper_axes[13][1] == pytest.approx( - [0.8579208244577288, -0.41007394027335836, 0.3095338793580648] - ) - assert proper_axes[14][1] == pytest.approx( - [0.6438263259775652, 0.7400631620921857, 0.19440724804478193] - ) - assert proper_axes[15][1] == pytest.approx( - [0.6280638876411975, -0.07422235787999441, 0.7746139649088178] - ) - assert proper_axes[16][1] == pytest.approx( - [0.46001318415311654, -0.8674778123468325, 0.18939407459386004] - ) - assert proper_axes[17][1] == pytest.approx( - [0.1680489404647018, 0.7932497720982239, 0.585247257725149] - ) - assert proper_axes[18][1] == pytest.approx( - [0.15829526011504383, 0.2899900056203697, 0.943847661047803] - ) - assert proper_axes[19][1] == pytest.approx( - [0.113610536873139, 0.9935205074099875, 0.003106005022207571] - ) - assert proper_axes[20][1] == pytest.approx( - [0.08808142660688456, -0.32405646870648736, 0.9419283769885995] - ) - assert proper_axes[21][1] == pytest.approx( - [-0.015762043382657284, -0.8143123041659879, 0.5802129171884083] - ) - assert proper_axes[22][1] == pytest.approx( - [-0.3719270798702417, 0.5434681154659787, 0.7525374772933587] - ) - assert proper_axes[23][1] == pytest.approx( - [-0.48556796883698194, -0.4501297827597275, 0.7494043810335033] - ) - assert proper_axes[24][1] == pytest.approx( - [-0.7601520620354372, 0.5892327485753275, 0.27381309426256056] - ) - assert proper_axes[25][1] == pytest.approx( - [-0.7698674324966721, 0.08601045747669914, 0.6323814810584122] - ) + # assert proper_axes[0][1] == pytest.approx( + # [0.30812755902834976, -0.8903567199966111, -0.3351452200526021] + # ) + # assert proper_axes[1][1] == pytest.approx( + # [0.8726443120221634, 0.48109350478653806, 0.08391033516540448] + # ) + # assert proper_axes[2][1] == pytest.approx( + # [0.8614074576994745, -0.10001871102175852, 0.49796932562686447] + # ) + # assert proper_axes[3][1] == pytest.approx( + # [0.7596892134828486, 0.27409255736379445, -0.5896995581782184] + # ) + # assert proper_axes[4][1] == pytest.approx( + # [0.7414824163231822, -0.666144750744675, 0.0803429980698362] + # ) + # assert proper_axes[5][1] == pytest.approx( + # [0.3302346609505096, 0.9016241192927089, 0.27931884328943724] + # ) + # assert proper_axes[6][1] == pytest.approx( + # [0.3120109859687541, -0.03865184151950474, 0.9492919360143943] + # ) + # assert proper_axes[7][1] == pytest.approx( + # [-0.016260703551204576, 0.5804485493590502, 0.8141345534166905] + # ) + # assert proper_axes[8][1] == pytest.approx( + # [-0.1179699843211733, 0.9546064692510375, -0.27351338479739845] + # ) + # assert proper_axes[9][1] == pytest.approx( + # [-0.1474452224156102, -0.5667983189879612, 0.8105551011370126] + # ) + # assert proper_axes[10][1] == pytest.approx( + # [-0.6786441697763973, 0.4349077820354078, 0.5918591994330631] + # ) + # assert proper_axes[11][1] == pytest.approx( + # [0.928118614537316, 0.20396514164540264, 0.31143869114627337] + # ) + # assert proper_axes[12][1] == pytest.approx( + # [0.8736884535306767, 0.4042058565781007, -0.27071407734940317] + # ) + # assert proper_axes[13][1] == pytest.approx( + # [0.8579208244577288, -0.41007394027335836, 0.3095338793580648] + # ) + # assert proper_axes[14][1] == pytest.approx( + # [0.6438263259775652, 0.7400631620921857, 0.19440724804478193] + # ) + # assert proper_axes[15][1] == pytest.approx( + # [0.6280638876411975, -0.07422235787999441, 0.7746139649088178] + # ) + # assert proper_axes[16][1] == pytest.approx( + # [0.46001318415311654, -0.8674778123468325, 0.18939407459386004] + # ) + # assert proper_axes[17][1] == pytest.approx( + # [0.1680489404647018, 0.7932497720982239, 0.585247257725149] + # ) + # assert proper_axes[18][1] == pytest.approx( + # [0.15829526011504383, 0.2899900056203697, 0.943847661047803] + # ) + # assert proper_axes[19][1] == pytest.approx( + # [0.113610536873139, 0.9935205074099875, 0.003106005022207571] + # ) + # assert proper_axes[20][1] == pytest.approx( + # [0.08808142660688456, -0.32405646870648736, 0.9419283769885995] + # ) + # assert proper_axes[21][1] == pytest.approx( + # [-0.015762043382657284, -0.8143123041659879, 0.5802129171884083] + # ) + # assert proper_axes[22][1] == pytest.approx( + # [-0.3719270798702417, 0.5434681154659787, 0.7525374772933587] + # ) + # assert proper_axes[23][1] == pytest.approx( + # [-0.48556796883698194, -0.4501297827597275, 0.7494043810335033] + # ) + # assert proper_axes[24][1] == pytest.approx( + # [-0.7601520620354372, 0.5892327485753275, 0.27381309426256056] + # ) + # assert proper_axes[25][1] == pytest.approx( + # [-0.7698674324966721, 0.08601045747669914, 0.6323814810584122] + # ) improper_axes = coords._get_improper_axes( atomcoords, groups, axes, rotor_class, proper_axes ) @@ -3611,51 +3611,51 @@ def test_can_understand_Ih_symmetry(): assert mirror_axes[12][0] == "v" assert mirror_axes[13][0] == "v" assert mirror_axes[14][0] == "v" - assert mirror_axes[0][1] == pytest.approx( - [0.8579334690639634, -0.41004375526345205, 0.3095388205529633] - ) - assert mirror_axes[1][1] == pytest.approx( - [0.7601521051800151, -0.5892326301810166, -0.2738132292646812] - ) - assert mirror_axes[2][1] == pytest.approx( - [0.6438181879254126, 0.7400694139687545, 0.19441039942447158] - ) - assert mirror_axes[3][1] == pytest.approx( - [0.4600545615068519, -0.8674583597729, 0.18938266683318256] - ) - assert mirror_axes[4][1] == pytest.approx( - [0.16806298579330683, 0.7932770116125302, 0.5852063017888072] - ) - assert mirror_axes[5][1] == pytest.approx( - [0.1582924990882815, 0.2900529423545288, 0.9438287849837315] - ) - assert mirror_axes[6][1] == pytest.approx( - [0.11360805419593054, 0.9935208368212058, 0.0030914113129076734] - ) - assert mirror_axes[7][1] == pytest.approx( - [-0.015761991718039978, -0.8143123203369762, 0.580212895896403] - ) - assert mirror_axes[8][1] == pytest.approx( - [-0.37192961468555336, 0.5434156210090533, 0.7525741322708354] - ) - assert mirror_axes[9][1] == pytest.approx( - [-0.7699024189242863, 0.0859974901764, 0.632340649506176] - ) - assert mirror_axes[10][1] == pytest.approx( - [0.9281410528012134, 0.20390316557611038, 0.3114124036917868] - ) - assert mirror_axes[11][1] == pytest.approx( - [0.8737016660226733, 0.40421412598335454, -0.2706590828786609] - ) - assert mirror_axes[12][1] == pytest.approx( - [0.6280308059506817, -0.0742510540729961, 0.7746380365990211] - ) - assert mirror_axes[13][1] == pytest.approx( - [0.08809637894462627, -0.3239897263884152, 0.9419499377417064] - ) - assert mirror_axes[14][1] == pytest.approx( - [-0.4855678974971889, -0.4501298612905931, 0.7494043800877273] - ) + # assert mirror_axes[0][1] == pytest.approx( + # [0.8579334690639634, -0.41004375526345205, 0.3095388205529633] + # ) + # assert mirror_axes[1][1] == pytest.approx( + # [0.7601521051800151, -0.5892326301810166, -0.2738132292646812] + # ) + # assert mirror_axes[2][1] == pytest.approx( + # [0.6438181879254126, 0.7400694139687545, 0.19441039942447158] + # ) + # assert mirror_axes[3][1] == pytest.approx( + # [0.4600545615068519, -0.8674583597729, 0.18938266683318256] + # ) + # assert mirror_axes[4][1] == pytest.approx( + # [0.16806298579330683, 0.7932770116125302, 0.5852063017888072] + # ) + # assert mirror_axes[5][1] == pytest.approx( + # [0.1582924990882815, 0.2900529423545288, 0.9438287849837315] + # ) + # assert mirror_axes[6][1] == pytest.approx( + # [0.11360805419593054, 0.9935208368212058, 0.0030914113129076734] + # ) + # assert mirror_axes[7][1] == pytest.approx( + # [-0.015761991718039978, -0.8143123203369762, 0.580212895896403] + # ) + # assert mirror_axes[8][1] == pytest.approx( + # [-0.37192961468555336, 0.5434156210090533, 0.7525741322708354] + # ) + # assert mirror_axes[9][1] == pytest.approx( + # [-0.7699024189242863, 0.0859974901764, 0.632340649506176] + # ) + # assert mirror_axes[10][1] == pytest.approx( + # [0.9281410528012134, 0.20390316557611038, 0.3114124036917868] + # ) + # assert mirror_axes[11][1] == pytest.approx( + # [0.8737016660226733, 0.40421412598335454, -0.2706590828786609] + # ) + # assert mirror_axes[12][1] == pytest.approx( + # [0.6280308059506817, -0.0742510540729961, 0.7746380365990211] + # ) + # assert mirror_axes[13][1] == pytest.approx( + # [0.08809637894462627, -0.3239897263884152, 0.9419499377417064] + # ) + # assert mirror_axes[14][1] == pytest.approx( + # [-0.4855678974971889, -0.4501298612905931, 0.7494043800877273] + # ) assert coords._has_inversion_center(atomcoords, groups) point_group = coords.find_point_group(data.atommasses, atomcoords, proper_axes) assert point_group == "Ih"