import sys import unittest import numpy as np from modules.dos_input import * sys.path.extend(['../', '../modules', '../examples']) class TestStr2Lst(unittest.TestCase): def test_norm_behav(self): self.assertEqual(str2lst('45'), [45]) self.assertEqual(str2lst('(78, 9)'), [[78, 9]]) self.assertEqual(str2lst('128,(135 138;141) 87 {45 68}'), [128, 87, [135, 138, 141], [45, 68]]) self.assertEqual(str2lst('3 4.5', float), [3.0, 4.5]) def test_exceptions(self): self.assertRaises(AttributeError, str2lst, 6) self.assertRaises(ValueError, str2lst, 'hola') self.assertRaises(ValueError, str2lst, '3 ((6 7) 8) 4') self.assertRaises(ValueError, str2lst, '3 4.5') class TestCheckInpFile(unittest.TestCase): def test_good(self): self.assertEqual(check_inp_file('cp2k.inp', 'cp2k'), None) def test_bad(self): self.assertRaises(UnboundLocalError, check_inp_file, 'cp2k.sub', 'cp2k') class TestGoodInput(unittest.TestCase): read_input('good.inp') def test_all_good(self): exp_dict = {'project_name': 'example', 'isolated': True, 'screening': True, 'refinement': True, 'code': 'cp2k', 'batch_q_sys': 'sge', 'subm_script': 'cp2k.sub', 'relaunch_err': 'geo_not_conv', 'max_qw': 5, 'special_atoms': [('Fe1', 'Fe'), ('Fe2', 'Fe'), ('O1', 'O')], 'isol_inp_file': 'cp2k.inp', 'molec_file': 'acetic.xyz', 'cluster_magns': ['energy', 'moi'], 'num_conformers': 100, 'min_confs': False, 'screen_inp_file': 'screen.inp', 'surf_file': 'hematite.xyz', 'sites': [128, [135, 138, 141]], 'molec_ads_ctrs': [178, [185, 187]], 'molec_neigh_ctrs': [145, 45], 'surf_norm_vect': np.array([1.0, 0.0, 0.0]), 'try_disso': True, 'sample_points_per_angle': 4, 'collision_threshold': 0.9, 'min_coll_height': 5.2, 'refine_inp_file': 'refine.inp', 'energy_cutoff': 1.0 } self.assertEqual(read_input('good.inp'), exp_dict) def test_run_type(self): self.assertEqual(get_run_type(), (True, True, True)) def test_code(self): self.assertEqual(get_code(), 'cp2k') def test_batch_q_sys(self): self.assertEqual(get_batch_q_sys(), 'sge') def test_subm_script(self): self.assertEqual(get_subm_script(), 'cp2k.sub') def test_project_name(self): self.assertEqual(get_project_name(), 'example') def test_relaunch_err(self): self.assertEqual(get_relaunch_err(), 'geo_not_conv') def test_max_qw(self): self.assertEqual(get_max_qw(), 5) def test_special_atoms(self): self.assertEqual(get_special_atoms(), [('Fe1', 'Fe'), ('Fe2', 'Fe'), ('O1', 'O')]) def test_isol_inp_file(self): self.assertEqual(get_isol_inp_file(), 'cp2k.inp') def test_molec_file(self): self.assertEqual(get_molec_file(), 'acetic.xyz') def test_cluster_magns(self): self.assertEqual(get_cluster_magns(), ['energy', 'moi']) def test_num_conformers(self): self.assertEqual(get_num_conformers(), 100) def test_min_confs(self): self.assertEqual(get_min_confs(), False) def test_screen_inp_file(self): self.assertEqual(get_screen_inp_file(), 'screen.inp') def test_surf_file(self): self.assertEqual(get_surf_file(), 'hematite.xyz') def test_sites(self): self.assertEqual(get_sites(), [128, [135, 138, 141]]) def test_molec_ads_ctrs(self): self.assertEqual(get_molec_ads_ctrs(), [178, [185, 187]]) def test_molec_neigh_ctrs(self): self.assertEqual(get_molec_neigh_ctrs(), [145, 45]) def test_surf_norm_vect(self): self.assertEqual(get_surf_norm_vect(), np.array([1.0, 0.0, 0.0])) def test_try_disso(self): self.assertEqual(get_try_disso(), True) def test_pts_per_angle(self): self.assertEqual(get_pts_per_angle(), 4) def test_coll_thrsld(self): self.assertEqual(get_coll_thrsld(), 0.9) def test_coll_bottom(self): self.assertEqual(get_min_coll_height(), 5.2) def test_refine_inp_file(self): self.assertEqual(get_refine_inp_file(), 'refine.inp') def test_energy_cutoff(self): self.assertEqual(get_energy_cutoff(), 1.0) class TestBadInput(unittest.TestCase): dos_inp.read('wrong.inp') def test_run_type(self): self.assertRaises(ValueError, get_run_type) def test_code(self): self.assertRaises(ValueError, get_code) def test_batch_q_sys(self): self.assertRaises(ValueError, get_batch_q_sys) def test_subm_script(self): self.assertRaises(FileNotFoundError, get_subm_script) def test_relaunch_err(self): self.assertRaises(ValueError, get_relaunch_err) def test_max_qw(self): self.assertRaises(ValueError, get_max_qw) def test_special_atoms(self): self.assertRaises(ValueError, get_special_atoms) def test_isol_inp_file(self): self.assertRaises(FileNotFoundError, get_isol_inp_file) def test_cluster_magns(self): self.assertRaises(ValueError, get_cluster_magns) def test_num_conformers(self): self.assertRaises(ValueError, get_num_conformers) def test_min_confs(self): self.assertRaises(ValueError, get_min_confs) def test_screen_inp_file(self): self.assertRaises(FileNotFoundError, get_screen_inp_file) def test_surf_file(self): self.assertRaises(FileNotFoundError, get_surf_file) def test_sites(self): self.assertRaises(ValueError, get_sites) def test_molec_ads_ctrs(self): self.assertRaises(ValueError, get_molec_ads_ctrs) def test_molec_neigh_ctrs(self): self.assertRaises(ValueError, get_molec_neigh_ctrs) def test_surf_norm_vect(self): self.assertRaises(ValueError, get_surf_norm_vect) def test_try_disso(self): self.assertRaises(ValueError, get_try_disso) def test_pts_per_angle(self): self.assertRaises(ValueError, get_pts_per_angle) def test_coll_thrsld(self): self.assertRaises(ValueError, get_coll_thrsld) def test_coll_bottom(self): self.assertRaises(ValueError, get_min_coll_height) def test_refine_inp_file(self): self.assertRaises(FileNotFoundError, get_refine_inp_file) def test_energy_cutoff(self): self.assertRaises(ValueError, get_energy_cutoff) if __name__ == '__main__': unittest.main()