def test(): """test code""" testfile = "a666.data" a = ReaxData(testfile) b = a.parser() c = LdhProject(b) c.re1()
def read_data(datafile): """read data file """ a = ReaxData(datafile) b = a.parser() b.assignAtomTypes() b.assignEleTypes() return b
def read_data(): datafile = "lammps.data" a = ReaxData(datafile) b = a.parser() b.assignAtomTypes() return b
def read_data(datafile): a = ReaxData(datafile) b = a.parser() b.assignAtomTypes() return b
""" Replace the Ca in CaO crystal to creat a Ca-rich LDO (Ca:Al=7:1) This is for LDH project """ from data import ReaxData from output_conf import toReaxLammps from tools import LdhProject for i in range(100): testfile = "a666.data" a = ReaxData(testfile) b = a.parser() c = LdhProject(b) c.re_al = 8 c.re1() b.assignAtomTypes() toReaxLammps(b, "case%02d.data" % i)