Révision 9fd1daa6 tests/test_dos_input.py
| b/tests/test_dos_input.py | ||
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| 22 | 22 |
read_input('good.inp')
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| 23 | 23 |
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| 24 | 24 |
def test_all_good(self): |
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exp_dict = {'isolated': True,
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exp_dict = {'project_name': 'example',
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'isolated': True, |
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| 26 | 27 |
'screening': True, |
| 27 | 28 |
'refinement': True, |
| 28 | 29 |
'code': 'cp2k', |
| 29 | 30 |
'batch_q_sys': 'sge', |
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'subm_script': 'cp2k.sub', |
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| 30 | 32 |
'relaunch_err': 'geo_not_conv', |
| 31 | 33 |
'max_qw': 5, |
| 32 | 34 |
'special_atoms': [('Fe1', 'Fe'), ('Fe2', 'Fe'),
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| ... | ... | |
| 35 | 37 |
'molec_file': 'acetic.xyz', |
| 36 | 38 |
'cluster_magns': ['energy', 'moi'], |
| 37 | 39 |
'num_conformers': 100, |
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'num_prom_cand': 5, |
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'iso_rmsd': 0.1, |
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| 40 | 40 |
'min_confs': False, |
| 41 | 41 |
'screen_inp_file': 'screen.inp', |
| 42 | 42 |
'sites': [128, [135, 138, 141]], |
| ... | ... | |
| 44 | 44 |
'try_disso': True, |
| 45 | 45 |
'sample_points_per_angle': 4, |
| 46 | 46 |
'collision_threshold': 0.9, |
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'screen_rmsd': 0.1, |
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| 48 | 47 |
'collision_bottom_z': 5.2, |
| 49 | 48 |
'refine_inp_file': 'refine.inp', |
| 50 | 49 |
'energy_cutoff': 1.0 |
| 51 | 50 |
} |
| 52 | 51 |
self.assertEqual(read_input('good.inp'), exp_dict)
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| 53 | 52 |
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# TODO add single tests for subm_script and project_name |
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| 54 | 55 |
def test_run_type(self): |
| 55 | 56 |
self.assertEqual(get_run_type(), (True, True, True)) |
| 56 | 57 |
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| ... | ... | |
| 83 | 84 |
def test_num_conformers(self): |
| 84 | 85 |
self.assertEqual(get_num_conformers(), 100) |
| 85 | 86 |
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def test_num_prom_cand(self): |
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self.assertEqual(get_num_prom_cand(), 5) |
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def test_iso_rmsd(self): |
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self.assertEqual(get_iso_rmsd(), 0.1) |
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| 92 | 87 |
def test_min_confs(self): |
| 93 | 88 |
self.assertEqual(get_min_confs(), False) |
| 94 | 89 |
|
| ... | ... | |
| 110 | 105 |
def test_coll_thrsld(self): |
| 111 | 106 |
self.assertEqual(get_coll_thrsld(), 0.9) |
| 112 | 107 |
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def test_screen_rmsd(self): |
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self.assertEqual(get_screen_rmsd(), 0.1) |
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| 115 |
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| 116 | 108 |
def test_coll_bottom_z(self): |
| 117 | 109 |
self.assertEqual(get_coll_bottom_z(), 5.2) |
| 118 | 110 |
|
| ... | ... | |
| 153 | 145 |
def test_num_conformers(self): |
| 154 | 146 |
self.assertRaises(ValueError, get_num_conformers) |
| 155 | 147 |
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def test_num_prom_cand(self): |
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self.assertRaises(ValueError, get_num_prom_cand) |
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def test_iso_rmsd(self): |
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self.assertRaises(ValueError, get_iso_rmsd) |
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| 162 | 148 |
def test_min_confs(self): |
| 163 | 149 |
self.assertRaises(ValueError, get_min_confs) |
| 164 | 150 |
|
| ... | ... | |
| 180 | 166 |
def test_coll_thrsld(self): |
| 181 | 167 |
self.assertRaises(ValueError, get_coll_thrsld) |
| 182 | 168 |
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def test_screen_rmsd(self): |
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self.assertRaises(ValueError, get_screen_rmsd) |
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| 186 | 169 |
def test_coll_bottom_z(self): |
| 187 | 170 |
self.assertRaises(ValueError, get_coll_bottom_z) |
| 188 | 171 |
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