Open ligerzero-ai opened 7 months ago
https://github.com/pyiron/pyiron_atomistics/issues/598#issuecomment-1111418639
Option 1
job.input.control.load_string(input_str="""\ units metal dimension 3 boundary p p p atom_style atomic read_data structure.inp include potential.inp fix ensemble all box/relax iso 0.0 variable dumptime equal 100 variable thermotime equal 100 min_style cg dump 1 all custom ${dumptime} dump.out id type xsu ysu zsu fx fy fz vx vy vz dump_modify 1 sort id format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" thermo_style custom step temp pe etotal pxx pxy pxz pyy pyz pzz vol thermo_modify format float %20.15g thermo ${thermotime} minimize 0.0 0.0001 100000 10000000 min_style cg minimize 0.0 1.0e-8 10000 20000 """ )
Option 2
job.calc_minimize(pressure=0.0) job.input.control["min_style"] = "fire" job.input.control._insert(line_number=16, data_dict={"Parameter": ['min_style'], "Value": ['cg'], "Comment": [""]}) job.input.control._insert(line_number=17, data_dict={"Parameter": ['minimize'], "Value": ['0.0 1.0e-8 10000 20000'], "Comment": [""]})
https://github.com/pyiron/pyiron_atomistics/issues/598#issuecomment-1111418639
Option 1
Option 2