def test_raises_runtime_error(self, pt_blank_dir, grompp):
from paratemp.sim_setup import compile_tprs
dir_topo = pt_blank_dir.joinpath('TOPO')
dir_topo.mkdir()
number = 2
with cd(dir_topo):
with pytest.raises(RuntimeError):
compile_tprs(start_temp=298, scaling_exponent=0.025,
number=number,
template='../'+n_template,
structure='../*top',
base_name='nvt',
grompp_exe=grompp)
def test_multi_structure(self, pt_blank_dir, grompp):
from paratemp.sim_setup import compile_tprs
from paratemp.tools import get_temperatures
dir_topo = pt_blank_dir.joinpath('TOPO')
dir_topo.mkdir()
number = 2
with cd(dir_topo):
compile_tprs(start_temp=298, scaling_exponent=0.025,
number=number,
template='../'+n_template,
multi_structure=True,
structure='../PT-out',
base_name='nvt',
grompp_exe=grompp)
assert dir_topo.exists()
for i in range(number):
assert dir_topo.joinpath('nvt{}.tpr'.format(i)).exists()
assert get_temperatures(
str(dir_topo.joinpath('temperatures.dat'))).shape == (2,)
def test_warns(self, pt_blank_dir, grompp):
from paratemp.sim_setup import compile_tprs
from paratemp.tools import get_temperatures
dir_topo = pt_blank_dir.joinpath('TOPO')
dir_topo.mkdir()
number = 2
with cd(dir_topo):
with pytest.warns(UserWarning, match=r'Found \d+ structure files'):
compile_tprs(start_temp=298,
scaling_exponent=0.025,
number=number,
template='../' + n_template,
structure='../*.gro',
base_name='nvt',
grompp_exe=grompp)
assert dir_topo.exists()
for i in range(number):
assert dir_topo.joinpath('nvt{}.tpr'.format(i)).exists()
assert get_temperatures(str(
dir_topo.joinpath('temperatures.dat'))).shape == (2, )
def test_raises_os_error(self, pt_blank_dir, grompp):
from paratemp.sim_setup import compile_tprs
dir_topo = pt_blank_dir.joinpath('TOPO')
dir_topo.mkdir()
number = 2
with cd(dir_topo):
with pytest.raises(OSError,
match='Incorrect number of '
'structure files found'):
compile_tprs(start_temp=298,
scaling_exponent=0.025,
number=number,
template='../' + n_template,
multi_structure=True,
structure='../',
base_name='nvt',
grompp_exe=grompp)
with pytest.raises(OSError, match='No structure file found'):
compile_tprs(start_temp=298,
scaling_exponent=0.025,
number=number,
template='../' + n_template,
structure='../not-here.gro',
base_name='nvt',
grompp_exe=grompp)
with pytest.raises(OSError, match='No topology file found'):
compile_tprs(start_temp=298,
scaling_exponent=0.025,
number=number,
template='../' + n_template,
structure='../' + n_gro,
topology='../not-here.top',
base_name='nvt',
grompp_exe=grompp)