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read_write

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

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Read wrtite vasp inputs

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