def setUp(self):
natoms = 50
rcut = 1.6
ntypeA = int(natoms * 0.8)
self.x0 = _x0.copy()
self.pot = BLJCut(natoms, ntypeA, rcut=rcut)
self.e0 = 1412.0144910476681
self.pot_fortran = LJpshift(natoms, ntypeA, rcut=rcut)
def setUp(self):
natoms = 50
rcut = 1.6
ntypeA = int(natoms * 0.8)
self.x0 = _x0.copy()
boxl = 7.
boxvec = np.array([boxl]*3)
self.pot = BLJCut(natoms, ntypeA, rcut=rcut, boxvec=boxvec)
self.pot_fortran = LJpshift(natoms, ntypeA, boxl=boxl, rcut=rcut)
self.e0 = 6971.685336750815
