How-To Guides

This part of the project documentation focuses on a problem-oriented approach. Based on the documentation for EStA v3, here are concrete guide ideas & how you might structure them, with relevant modules

  • How to install EStA and set up environment click here
    • Install via pip / conda / from source
    • Installing dependencies (ase, spglib, Fortran parts, C parts, etc.)
    • Verifying the installation works by using tutorials
  • How to generate input files for a calculation (VASP / Quantum‑ESPRESSO / Gaussian, etc.) click here
    • Using esta.qeBag.gen_qeinput or gen_qeinput2 etc.
    • Setup of input parameters (k‑points, pseudopotentials, etc.)
  • How to read and analyze outputs from those softwares
    • Extracting bands, k‑points, band gaps via esta.qeBag.bands_kpts_band_gap etc.
    • Reading force constants etc. via phonon subpackage
  • How to perform phonon / vibrational / thermodynamic analysis
    • Using esta.phonon modules to get frequencies, force constants, zero point energy, etc.
  • How to find transition states / NEB paths
    • Using esta.transitionState.neb, optimizer etc.
  • How to manipulate / modify structures
    • E.g. deleting atoms, substitution, cell transformations, vacuum region etc. via esta.general submodules
  • How to use machine learning parts
    • Regression or classification tasks using esta.mlBag etc. if available. Create a UML example: train on data, predict properties.
  • Working example from start to finish
    • Pick a physical system (maybe a small molecule or simple crystal), perform structuring, run calculation, extract bands, compute phonons, etc. That will tie many features together for a demo.