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Tests: Adaptations to trsh tests
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@alongd
alongd committed Oct 28, 2024
1 parent 4c9f2b9 commit a9f8714
Showing 1 changed file with 22 additions and 26 deletions.
48 changes: 22 additions & 26 deletions arc/job/trsh_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -801,34 +801,30 @@ def test_trsh_negative_freq(self):
trsh.trsh_negative_freq(label='2-methoxy_n-methylaniline', log_file=gaussian_neg_freq_path)
expected_current_neg_freqs_trshed = [-18.07]
self.assertEqual(current_neg_freqs_trshed, expected_current_neg_freqs_trshed)
expected_conformers = [{'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'),
expected_conformers = [{'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'),
'isotopes': (12, 14, 12, 12, 16, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1),
'coords': ((0.400778, 2.986759, -1.1916082863405995), (1.11819, 1.945985, -0.5248157036337059),
(1.261692, 2.029477, 0.8795247459621556), (1.979036, 0.991891, 1.5241542217350892),
(2.542752, -0.092156, 0.8416737861535863), (2.536206, -0.416927, -0.09758688694035716),
(2.135627, 1.068178, 2.898943967697245), (1.619002, 2.117912, 3.7039782540378443),
(0.917097, 3.141999, 3.151959048454133), (0.746925, 3.095369, 1.7965740484541326),
(0.8924730978405825, 3.9642684755398547, -0.9936570489202912),
(-0.6556710978405824, 3.0794535244601455, -0.7730690489202912),
(0.377648, 2.76298, -2.2247747201413106), (2.954216133097816, 0.3442527133097816, -0.8289867485670152),
(3.085125, -1.355514, -0.30031251079708793), (1.597416866902184, -0.5362537133097817, -0.6113597485670151),
(2.680608, 0.26868, 3.414919566548908), (1.758456, 2.146776, 4.770743762230072),
(0.510864, 3.967211, 3.6711780068315285), (0.203748, 3.890122, 1.2490044823713833))},
{'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C',
'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'),
'coords': ((1.594007, 2.403416, -0.07830928634059947), (1.38126, 0.982746, -0.09401470363370595),
(0.132808, 0.524622, -0.008713254037844386), (-0.094298, -0.898343, -0.060980778264910704),
(0.838851, -1.856028, -0.2008542138464136), (2.24123, -1.636965, 0.24357411305964283),
(-1.398852, -1.390697, -0.06968303230275509), (-2.487721, -0.546972, 0.008673254037844387),
(-2.300616, 0.840612, 0.10443604845413262), (-1.033759, 1.353715, 0.10441904845413262),
(1.1793300978405823, 2.8826114755398544, 0.8734619510797088), (1.1385669021594176, 2.8928465244601456, -0.8938670489202911),
(2.665025, 2.602779, -0.04588672014131042), (2.4813881330978163, -1.0934802866902185, 0.9879432514329849),
(2.672003, -2.637149, 0.10192048920291205), (2.634424866902184, -1.0780867133097816, -0.7788617485670152),
(-1.525589, -2.465278, -0.03837743345109202), (-3.487346, -0.961916, 0.002509762230072801),
(-3.155537, 1.504321, 0.053595006831528826), (-0.898688, 2.426019, 0.04851648237138322))},
{'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'),
'isotopes': (12, 14, 12, 12, 16, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1),
'coords': ((0.400778, 2.986759, -1.0357237136594006), (1.11819, 1.945985, -0.337712296366294),
(1.261692, 2.029477, 0.8968452540378444), (1.979036, 0.991891, 1.6453977782649107),
(2.542752, -0.092156, 1.2416102138464136), (2.536206, -0.416927, -0.5825611130596429),
(2.135627, 1.068178, 3.037508032302755), (1.619002, 2.117912, 3.6866577459621555),
(0.917097, 3.141999, 2.9441129515458675), (0.746925, 3.095369, 1.5887279515458672),
(0.8523169021594176, 3.9743075244601456, -0.9735789510797088),
(-0.6155149021594175, 3.0694144755398547, -0.7529909510797088),
(0.377648, 2.76298, -2.1344232798586895), (3.104801866902184, 0.3593112866902184, -1.0347872514329848),
(3.085125, -1.355514, -0.501093489202912), (1.446831133097816, -0.5513122866902184, -0.8171602514329849),
(2.680608, 0.26868, 3.490212433451092), (1.758456, 2.146776, 4.765724237769927),
(0.510864, 3.967211, 3.565767993168471), (0.203748, 3.890122, 1.1536335176286168))}]
'coords': ((1.594007, 2.403416, 0.07757528634059946), (1.38126, 0.982746, 0.09308870363370594),
(0.132808, 0.524622, 0.008607254037844387), (-0.094298, -0.898343, 0.06026277826491071),
(0.838851, -1.856028, 0.1990822138464136), (2.24123, -1.636965, -0.24140011305964282),
(-1.398852, -1.390697, 0.0688810323027551), (-2.487721, -0.546972, -0.008647254037844386),
(-2.300616, 0.840612, -0.10341004845413262), (-1.033759, 1.353715, -0.10342704845413263),
(1.1391739021594176, 2.8926505244601453, 0.8935400489202912), (1.1787230978405823, 2.8828074755398547, -0.8737889510797088),
(2.665025, 2.602779, 0.044464720141310414), (2.631973866902184, -1.0784217133097818, 0.7821427485670152),
(2.672003, -2.637149, -0.09886048920291204), (2.483839133097816, -1.0931452866902183, -0.9846622514329849),
(-1.525589, -2.465278, 0.036915433451092015), (-3.487346, -0.961916, -0.002509762230072801),
(-3.155537, 1.504321, -0.05181500683152882), (-0.898688, 2.426019, -0.046854482371383226))}]
self.assertEqual(conformers, expected_conformers)
self.assertEqual(output_errors, list())
self.assertEqual(output_warnings, list())
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