Read wrtite vasp inputs convenient proxies for pymatgen & vasp on slurm architecture
Contains 4 main functionalties that eanble the following workflow :
Write_job : parse Cif / poscar, modify the structure and write corresponding vasp input files
Launch_job : launch one or several vasp jobs from specified folders
Read_job : parse the output of the run (vasprun.xml) and post-run analysis
Rerun_job : parse either vasprun or poscar and write a modified copy vasp input files elsewhere
Additionally : Read_run_app is a visual interface which allows to perform this workflow from gui
These high-level scripts rely on 2 main subpackages :
-- structural_analysis involving only the structure (subpackage structural_analysis)
-- electronic_analysis which involves also the electronic properties (subpackage electronic _analysis)
rw_utils & filtering subpackages help for all these functions