def test_wrong_n_atoms(self, outfile):
from MDAnalysis.coordinates.TRJ import NCDFWriter
with NCDFWriter(outfile, 100) as w:
u = make_Universe(trajectory=True)
with pytest.raises(IOError):
w.write(u.trajectory.ts)
def test_no_ts(self, outfile):
# no ts supplied at any point
from MDAnalysis.coordinates.TRJ import NCDFWriter
with NCDFWriter(outfile, 100) as w:
with pytest.raises(IOError):
w.write_next_timestep()
def test_import_netcdfwriter(self):
# do it here because netcdf isn't required
from MDAnalysis.coordinates.TRJ import NCDFWriter
with NCDFWriter('myfile.ncdf', 100) as wr:
try:
wr._init_netcdf()
except ImportError as e:
assert_('netCDF4 package missing' in e.args[0])
assert_('See installation instructions at' in e.args[0])
else:
raise AssertionError
def test_zero_atoms_VE(self, outfile):
from MDAnalysis.coordinates.TRJ import NCDFWriter
with pytest.raises(ValueError):
NCDFWriter(outfile, 0)
def test_no_ts(self):
# no ts supplied at any point
from MDAnalysis.coordinates.TRJ import NCDFWriter
with NCDFWriter(self.outfile, 100) as w:
assert_raises(IOError, w.write_next_timestep)
def test_wrong_n_atoms(self):
from MDAnalysis.coordinates.TRJ import NCDFWriter
with NCDFWriter(self.outfile, 100) as w:
u = make_Universe(trajectory=True)
assert_raises(IOError, w.write, u.trajectory.ts)
def test_scale_factor_future(self, outfile):
u = mda.Universe(GRO)
wmsg = "`scale_factor` writing will change"
with pytest.warns(FutureWarning, match=wmsg):
with NCDFWriter(outfile, u.trajectory.n_atoms) as w:
w.write(u.atoms)
def test_wrong_n_atoms(self, outfile):
with NCDFWriter(outfile, 100) as w:
u = make_Universe(trajectory=True)
with pytest.raises(IOError):
w.write(u.trajectory.ts)
def test_zero_atoms_VE(self, outfile):
with pytest.raises(ValueError):
NCDFWriter(outfile, 0)