Reproduce: make

First, the package would check if the vasp_lmp_path exists or not. If not, an error "please do VASP or LAMMPS calcualtions first" would be printed out. Then, the VASP and LAMMPS task numbers which are to be reproduced are counted and if the task numbers are 0, an error "Please do VASP or LAMMPS calculations first" would occur. Then, according to whether OUTCAR or log.lammps exists in the original task directory, we can divide the process of generating input configuration into two types: 1. VASP to LAMMPS, 2. LAMMPS to VASP.

VASP to LAMMPS