def setUp(self):
self.mol1 = pg.Molecule(folder_obj=pg.get_test_folder(),
opt_fname='CJS1_emim-cl_F_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log',
atom_groups={'emim':range(1,20), 'cl':[20]},
alignto=[3,2,1])
self.mol2 = pg.Molecule(folder_obj=pg.get_test_folder(),
opt_fname='CJS1_emim-cl_F_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log',
atom_groups={'emim':range(1,20), 'cl':[20]},
alignto=[3,2,1])
def setUp(self):
self.mol = pg.Molecule(
folder_obj=pg.get_test_folder(),
init_fname='CJS1_emim-cl_B_init.com',
opt_fname=
'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log',
nbo_fname=
'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log')
def test_wildcard_fname(self):
fnames = {
'init_fname': '*_emim-cl_B_init.com',
'opt_fname':
'*_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log',
'freq_fname': '*_emim-cl_B_6-311+g-d-p-_gd3bj_freq_unfrz.log',
'nbo_fname':
'*_emim-cl_B_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log'
}
pg.Molecule(folder_obj=self.folder, **fnames)
def setUp(self):
self.mol = pg.Molecule(
folder_obj=pg.get_test_folder(),
opt_fname=
'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log')
def setUp(self):
self.mol = pg.Molecule(folder_obj=pg.get_test_folder(),
nbo_fname='test_3h2o_pop.log')
def setUp(self):
self.mol = pg.Molecule(
folder_obj=pg.get_test_folder(),
freq_fname='CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_freq_unfrz.log')