def test_read_basis_set(self): """Test reading a basis from a file""" tmp_basis_file = 'basis.gbs.tmp1' basis_set = BasisSet() basis_set['B'] = Basis('B', [BasisFunction('S', [0.2, 0.4], [0.3, 0.7])]) open(tmp_basis_file, 'w').write(basis_set.print('gamess')) self.g.read_basis_set(tmp_basis_file) self.assertEqual(basis_set, self.g.basis_set) os.remove(tmp_basis_file)
def test_write_input(self): """Test writing an input to a basis file""" tmp_basis_file = 'basis.gbs.tmp' basis_set = BasisSet() basis_set['H'] = Basis('H', [BasisFunction('S', [1], [1])]) basis_set['O'] = Basis( 'O', [BasisFunction('S', [1], [1]), BasisFunction('S', [2], [1])]) basis_set['C'] = Basis('C', [ BasisFunction('S', [1], [1]), BasisFunction('SP', [1, 2], [[0.4, 0.6], [0.1, 0.9]]) ]) with open(tmp_basis_file, 'w') as f: f.write(basis_set.print('gamess')) tmp_geom_file = 'geom.xyz.tmp' self.formaldehyde_xyz.write(tmp_geom_file) tmp_ecp_file = 'ecp.dat.tmp' ecp = """\ C-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 357.3914469 -60.2990287 2 64.6477389 -10.4217834 2 16.0960833 O-ECP NONE""" with open(tmp_ecp_file, 'w') as f: f.write(ecp) tmp_options_file = 'options.dat.tmp' options_str = ' $CONTRL\n SCFTYP=RHF\n $END\n\n $SCF\n DIRSCF=.TRUE.\n $END\n\n' with open(tmp_options_file, 'w') as f: f.write(options_str) tmp_dat_file = 'dat.tmp' vec = ' $VEC\n12 23 31\n33241 32523 11.0\n $END' hess = ' $HESS\n32 43 987\n453 443 11.0\n $END' data = 'Hey\n' + vec + ' \n random other text\n' + hess + '\n more text\n122\n' with open(tmp_dat_file, 'w') as f: f.write(data) self.g.read(tmp_geom_file, tmp_basis_file, tmp_ecp_file, tmp_options_file, tmp_dat_file) tmp_input_file = 'input.inp.tmp' self.g.write_input(tmp_input_file) os.remove(tmp_geom_file) os.remove(tmp_basis_file) os.remove(tmp_ecp_file) os.remove(tmp_options_file) os.remove(tmp_input_file) os.remove(tmp_dat_file)
def test_write_input(self): """Test writing an input to a basis file""" tmp_basis_file = 'basis.gbs.tmp' basis_set = BasisSet() basis_set['H'] = Basis('H', [BasisFunction('S', [1], [1])]) basis_set['O'] = Basis('O', [BasisFunction('S', [1], [1]), BasisFunction('S', [2], [1])]) basis_set['C'] = Basis('C', [BasisFunction('S', [1], [1]), BasisFunction('SP', [1, 2], [0.4, 0.6], [0.1, 0.9])]) open(tmp_basis_file, 'w').write(basis_set.print('gamess')) tmp_geom_file = 'geom.xyz.tmp' self.formaldehyde_xyz.write(tmp_geom_file) tmp_ecp_file = 'ecp.dat.tmp' ecp = """\ C-ECP GEN 10 2 3 ----- d-ul potential ----- -10.0000000 1 357.3914469 -60.2990287 2 64.6477389 -10.4217834 2 16.0960833 O-ECP NONE""" open(tmp_ecp_file, 'w').write(ecp) tmp_options_file = 'options.dat.tmp' options_str = ' $CONTRL\n SCFTYP=RHF\n $END\n\n $SCF\n DIRSCF=.TRUE.\n $END\n\n' open(tmp_options_file, 'w').write(options_str) tmp_dat_file = 'dat.tmp' vec = ' $VEC\n12 23 31\n33241 32523 11.0\n $END' hess = ' $HESS\n32 43 987\n453 443 11.0\n $END' data = 'Hey\n' + vec + ' \n random other text\n' + hess + '\n more text\n122\n' open(tmp_dat_file, 'w').write(data) self.g.read(tmp_geom_file, tmp_basis_file, tmp_ecp_file, tmp_options_file, tmp_dat_file) tmp_input_file = 'input.inp.tmp' self.g.write_input(tmp_input_file) os.remove(tmp_geom_file) os.remove(tmp_basis_file) os.remove(tmp_ecp_file) os.remove(tmp_options_file) os.remove(tmp_input_file) os.remove(tmp_dat_file)