def test_single_atom(self):
hoomd.context.initialize()
model_dir = build_examples.lj_mol(9 - 1, 8, self.tmp)
with hoomd.htf.tfcompute(model_dir) as tfcompute:
N = 3 * 3
NN = N - 1
rcut = 5.0
system = hoomd.init.create_lattice(unitcell=hoomd.lattice.sq(a=4.0),
n=[3, 3])
nlist = hoomd.md.nlist.cell()
hoomd.md.integrate.mode_standard(dt=0.005)
hoomd.md.integrate.nvt(group=hoomd.group.all(), kT=1, tau=0.2)
tfcompute.attach(nlist, r_cut=rcut)
hoomd.run(8)
def test_single_atom_malformed(self):
hoomd.context.initialize()
model_dir = build_examples.lj_mol(9 - 1, 8, self.tmp)
with hoomd.htf.tfcompute(model_dir, _mock_mode=True) as tfcompute:
N = 3 * 3
NN = N - 1
rcut = 5.0
system = hoomd.init.create_lattice(unitcell=hoomd.lattice.sq(a=4.0),
n=[3, 3])
nlist = hoomd.md.nlist.cell()
hoomd.md.integrate.mode_standard(dt=0.005)
hoomd.md.integrate.nvt(group=hoomd.group.all(), kT=1, tau=0.2)
with self.assertRaises(ValueError):
tfcompute.attach(nlist, r_cut=rcut, mol_indices=[1, 1, 4, 24])
hoomd.run(8)
def test_multi_atom(self):
hoomd.context.initialize()
model_dir = build_examples.lj_mol(9 - 1, 8, '/tmp/test-lj-multi-lj')
with hoomd.htf.tfcompute(model_dir) as tfcompute:
N = 3 * 3
NN = N - 1
rcut = 5.0
system = hoomd.init.create_lattice(
unitcell=hoomd.lattice.sq(a=4.0), n=[3, 3])
nlist = hoomd.md.nlist.cell()
hoomd.md.integrate.mode_standard(dt=0.005)
hoomd.md.integrate.nvt(group=hoomd.group.all(), kT=1, tau=0.2)
tfcompute.attach(nlist,
r_cut=rcut,
mol_indices=[[0, 1, 2], [3, 4], [5, 6, 7], [8]])
hoomd.run(8)
