def test_read_xyz(mock_open):
output_line = "@ << A; B, C, D >> = -30.99202444"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('XDIPLEN', 'YDIPLEN', 'ZDIPLEN', 'WDIPLEN')
assert calc.get_output() == -30.99202444
def test_read_yz(mock_open):
output_line = "@ -<< XXQUADRU ; YDIPLEN >> = 4.395689062431D-01"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('XXQUADRU', 'YDIPLEN')
assert calc.get_output() == -4.395689062431e-01
def test_read_xyz(mock_open):
output_line = "@ omega B, omega C, QR value : 0.00000000 0.00000000 3.68627919"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('XDIPLEN', 'YDIPLEN', 'ZDIPLEN')
assert calc.get_output() == 3.68627919
def test_read_z(mock_open):
output_line = "YDIPLEN total : -1.03702475"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('YDIPLEN')
assert calc.get_output() == -1.03702475
def test_read_z(mock_open):
output_line = "YDIPLEN total : -1.03702475"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('YDIPLEN')
assert calc.get_output() == -1.03702475
def test_read_energy(mock_open):
output_line = "Final energy: 3.14"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc()
assert calc.get_output() == 3.14
def test_read_energy(mock_open):
output_line = "Final energy: 3.14"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc()
assert calc.get_output() == 3.14
def test_read_yz(mock_open):
output_line = "@ -<< XXQUADRU ; YDIPLEN >> = 4.395689062431D-01"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('XXQUADRU', 'YDIPLEN')
assert calc.get_output() == -4.395689062431e-01
def test_read_xyz(mock_open):
output_line = "@ omega B, omega C, QR value : 0.00000000 0.00000000 3.68627919"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('XDIPLEN', 'YDIPLEN', 'ZDIPLEN')
assert calc.get_output() == 3.68627919
def test_read_xyz(mock_open):
output_line = "@ << A; B, C, D >> = -30.99202444"
mock_open.return_value = mock_loop(output_line)
calc = RspCalc('XDIPLEN', 'YDIPLEN', 'ZDIPLEN', 'WDIPLEN')
assert calc.get_output() == -30.99202444
def test_run_response(functional, suppdir):
wf = dft(functional)
dal = functional
escf = FinDif(
RspCalc(wf=wf, dal=dal, mol=inp["h2o"], field="YDIPLEN",
delta=0.001)).first()
ev = RspCalc("YDIPLEN", wf=wf, dal=dal, mol=inp["h2o"]).exe()
assert_(escf, ev)
def test_call(mock_call, mock_open):
calc = RspCalc(wf='yo', mol='yo')
mock_call.return_value = 0
mock_file = mock.MagicMock()
mock_open().__enter__.return_value = mock_file
calc.run()
mock_call.assert_called_once_with(
'dalton -N 8 -d -t /tmp/ExpVal_yo yo',
stdout=mock_file, stderr=mock_file, shell=True)
def test_run_response(functional, suppdir):
wf = dft(functional)
dal = functional
ev = FinDif(
RspCalc("XXQUADRU",
wf=wf,
dal=dal,
mol=inp["h2o+"],
field="YDIPLEN",
delta=0.001000)).first()
lr = RspCalc("XXQUADRU", "YDIPLEN", wf=wf, dal=dal, mol=inp["h2o+"]).exe()
assert_(ev, lr)
def test_call(mock_call, mock_open, mock_cpu_count):
calc = RspCalc(wf='yo', mol='yo')
mock_cpu_count.return_value = 8
mock_call.return_value = 0
mock_file = mock.MagicMock()
mock_open().__enter__.return_value = mock_file
calc.run()
mock_call.assert_called_once_with('dalton -N 8 -d -t /tmp/ExpVal_yo yo',
stdout=mock_file,
stderr=mock_file,
shell=True)
def test_z_setup():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.parallel
assert zcalc.wf == 'HF'
assert zcalc.delta == 0
assert zcalc.ops == ("ZDIPLEN", )
assert not zcalc.triplet
assert zcalc.aux == "#"
assert zcalc.dal == zcalc.wf
assert zcalc.mol == None
def test_run_response(functional, suppdir):
wf = dft(functional)
dal = functional
qr = FinDif(
RspCalc('XXQUADRU',
'YYQUADRU',
'ZZQUADRU',
wf=wf,
dal=dal,
mol=inp["h2o"],
field='YDIPLEN',
delta=0.001000)).first()
cr = RspCalc('XXQUADRU',
'YYQUADRU',
'ZZQUADRU',
'YDIPLEN',
wf=wf,
dal=dal,
mol=inp["h2o"]).exe()
assert_(qr, cr)
def test_run_response(functional, suppdir):
wf = dft(functional)
dal = functional
lr = FinDif(
RspCalc(
"XXQUADRU",
"YYQUADRU",
wf=wf,
dal=dal,
mol=inp["h2o+"],
field="YDIPLEN",
delta=0.001000,
)).first()
qr = RspCalc(
"XXQUADRU",
"YYQUADRU",
"YDIPLEN",
wf=wf,
dal=dal,
mol=inp["h2o+"],
parallel=False,
).exe()
assert_(lr, qr)
def test_rspinp_ev():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.rspinp() == """\
def test_triplet_label_true():
zcalc = RspCalc("ZDIPLEN", triplet=True)
assert zcalc.triplet_label() == ".TRPFLG"
def test_rspinp_none():
calc = RspCalc()
assert calc.rspinp() == "###"
def test_set_field():
zcalc = RspCalc("ZDIPLEN", field="XDIPLEN")
assert zcalc.finite_field(0.0005) == "*HAMILTON\n.FIELD\n0.0005\nXDIPLEN"
def test_qrinp_trip():
calc = RspCalc("XDIPLEN", "YDIPLEN", "ZDIPLEN", triplet=True)
assert calc.qrinp() == """\
def test_set_field_none():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.finite_field() == "###"
def test_dal_under():
assert RspCalc(wf='1/4')._dal_ == '1_4'
assert RspCalc(wf='1 4')._dal_ == '1_4'
def test_dalinp_ev():
zcalc = RspCalc("YDIPLEN")
assert zcalc.dalinp() == """\
def test_rspinp_ev():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.rspinp() == """\
def test_evinp():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.evinp() == """\
def test_triplet_label_true():
zcalc = RspCalc("ZDIPLEN", triplet=True)
assert zcalc.triplet_label() == ".TRPFLG"
def test_triplet_label_default():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.triplet_label() == "#"
def test_rspinp_none():
calc = RspCalc()
assert calc.rspinp() == "###"
def test_set_field_none():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.finite_field() == "###"
def test_rspinp_ev_triplet():
zcalc = RspCalc("ZDIPLEN", triplet=True)
assert zcalc.rspinp() == """\
def test_z_exe_without_mol():
zcalc = RspCalc("ZDIPLEN")
with pytest.raises(MolError):
zcalc.exe()
def test_set_field():
zcalc = RspCalc("ZDIPLEN", field="XDIPLEN")
assert zcalc.finite_field(0.0005) == "*HAMILTON\n.FIELD\n0.0005\nXDIPLEN"
def test_rsp_crinp():
calc = RspCalc("XDIPLEN", "YDIPLEN", "ZDIPLEN", "ZDIPLEN")
assert calc.rspinp() == """\
def test_rspinp_ev_triplet():
zcalc = RspCalc("ZDIPLEN", triplet=True)
assert zcalc.rspinp() == """\
def test_qrinp():
calc = RspCalc("XDIPLEN", "YDIPLEN", "ZDIPLEN")
assert calc.qrinp() == """\
def test_qrinp():
calc = RspCalc("XDIPLEN", "YDIPLEN", "ZDIPLEN")
assert calc.qrinp() == """\
def test_wavinp_with_field():
zcalc = RspCalc("ZDIPLEN", field="YDIPLEN")
assert zcalc.wavinp(0.001) == """\
def test_qrinp_trip():
calc = RspCalc("XDIPLEN", "YDIPLEN", "ZDIPLEN", triplet=True)
assert calc.qrinp() == """\
def test_triplet_label_default():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.triplet_label() == "#"
def test_rsp_crinp():
calc = RspCalc("XDIPLEN", "YDIPLEN", "ZDIPLEN", "ZDIPLEN")
assert calc.rspinp() == """\
def test_evinp():
zcalc = RspCalc("ZDIPLEN")
assert zcalc.evinp() == """\
def test_z_exe_without_mol():
zcalc = RspCalc("ZDIPLEN")
with pytest.raises(MolError):
zcalc.exe()
def test_dalinp_ev():
zcalc = RspCalc("YDIPLEN")
assert zcalc.dalinp() == """\
def test_wavinp_with_field():
zcalc = RspCalc("ZDIPLEN", field="YDIPLEN")
assert zcalc.wavinp(0.001) == """\