pwtools.calculators.Lammps.infile_templ

Lammps.infile_templ = '\nclear\nunits metal\nboundary p p p\natom_style atomic\n\n# lmp.struct written by pwtools\nread_data {structfile}\n\n# interactions\npair_style {pair_style}\npair_coeff {pair_coeff}\n\n# IO\ndump dump_txt all custom 1 {dumpfile} id type xu yu zu fx fy fz\ndump_modify dump_txt sort id\n\nthermo_style custom step temp vol cella cellb cellc cellalpha cellbeta cellgamma &\n                    pe pxx pyy pzz pxy pxz pyz\nrun 0\n    '