Welcome to the pwtools documentation

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data. See the feature overview for more.

• API Reference

• Features
• Installation
  • Quick start
  • Detailed instructions
  • Dependencies
  • Running tests
  • Fortran extensions and OpenMP notes
• Tutorial
  • Using ASE?
  • Parse SCF, relax or MD output
  • Binary IO
  • View a structure or trajectory
  • Find Monkhorst-Pack k-grid sampling for a given unit cell
  • Find spacegroup
  • Smoothing a signal or a Trajectory
  • Interpolation and fitting
  • Avoid auto-calculation for big MD data
  • Work with SQLite databases
  • Quasi-harmonic approximation
  • More
• Background, details, special topics
  • Parsing code output and using containers
  • Velocity autocorrelation function and phonon DOS
  • Quasi-harmonic approximation
  • Parameter studies
  • Pwscf
  • Relation to ASE
  • Radial Basis Function interpolation an regression
  • Coordinate transformation