def test_read_water(self, typed_water_system): write_lammpsdata(typed_water_system, filename='data.water') water = read_lammpsdata('data.water') assert u.array.allclose_units(water.sites[0].charge, u.unyt_array(-0.834, u.elementary_charge)) assert water.n_sites == 6 assert water.n_connections == 6
def test_read_lammps_triclinic(self, typed_ar_system): typed_ar_system.box = Box(lengths=[1,1,1], angles=[60,90,120]) write_lammpsdata(typed_ar_system, filename='data.triclinic') read = read_lammpsdata('data.triclinic') assert u.array.allclose_units(read.box.lengths, u.unyt_array([1,1,1], u.nm)) assert u.array.allclose_units(read.box.angles, u.unyt_array([60, 90, 120], u.degree))
def test_read_water(self, typed_water_system): write_lammpsdata(typed_water_system, filename="data.water") water = read_lammpsdata("data.water") assert_allclose_units( water.sites[0].charge, u.unyt_array(-0.834, u.elementary_charge), rtol=1e-5, atol=1e-8, ) assert water.n_sites == 6 assert water.n_connections == 6
def test_read_lammps_triclinic(self, typed_ar_system): typed_ar_system.box = Box(lengths=[1, 1, 1], angles=[60, 90, 120]) write_lammpsdata(typed_ar_system, filename="data.triclinic") read = read_lammpsdata("data.triclinic") assert_allclose_units( read.box.lengths, u.unyt_array([1, 1, 1], u.nm), rtol=1e-5, atol=1e-8, ) assert_allclose_units( read.box.angles, u.unyt_array([60, 90, 120], u.degree), rtol=1e-5, atol=1e-8, )
def test_write_lammps(self, topology_site): top = topology_site() write_lammpsdata(top, filename='data.lammps')
def test_write_lammps_triclinic(self, topology_site): top = topology_site() top.box = Box(lengths=[1,1,1], angles=[60,90,120]) write_lammpsdata(top, filename='data.triclinic')
def test_write_lammps(self, typed_ar_system): write_lammpsdata(typed_ar_system, filename='data.lammps')
def test_read_n_sites(self, typed_ar_system): write_lammpsdata(typed_ar_system, filename='data.ar') read = read_lammpsdata('data.ar') assert read.n_sites == 100
def test_water_lammps(self, typed_water_system): write_lammpsdata(typed_water_system, 'data.water')
def test_write_lammps_triclinic(self, typed_ar_system): typed_ar_system.box = Box(lengths=[1,1,1], angles=[60,90,120]) write_lammpsdata(typed_ar_system, filename='data.triclinic')
def test_ethane_lammps(self, typed_ethane): write_lammpsdata(typed_ethane, 'data.ethane')
def test_read_n_sites(self, topology_site): write_lammpsdata(topology_site(sites=4), filename='data.four_sites') read = read_lammpsdata('data.four_sites') assert read.n_sites == 4