Wiki Pages

Main page

  • pydecs manual (Main page)

  • hints

  • hints_prep

  • hints_run

Examples

  • How to set equilibrium conditions

  • Example (Mg2Si)

Input files

  • inpydecs.toml

  • inpydecs_defects.csv

  • inpydecs_dos.csv

  • inpydecs_gas_delG.csv

  • inpydecs_phases.csv

Support tools

  • pydecs-plot-densities

  • pydecs-convDOS-VASP

  • pydecs-checkEqPhases

  • pydecs-getGasEne-JANAF

  • pydecs-convGasEne-JANAF

  • pydecs-EdefCorrect-ExtFNV-VASP

  • pydecs-prep-poscar2cif

  • pydecs-prep-cif2poscar

  • pydecs-prep-chkDupl-POSCARs

  • pydecs-prep-grouping-POSCAR

  • pydecs-prep-findInt-CHGCAR

  • pydecs-prep-genDefectModels

  • pydecs-run-setupFolders