quippy

quippy is a Python interface to the libAtoms/QUIP molecular dynamics framework.

Contents:

• Installation
  • Quick start
  • Requirements
  • Getting quippy
  • Configuring quippy
  • Compilation
  • Testing
  • Installation
  • Common Problems
  • Installing the ipython profile
• Tutorials
  • Introductory Tutorial
  • Molecular Dynamics Simulation of Fracture in Quartz
• Core quippy module reference
  • quippy.farray.FortranArray – Fortran one-based array indexing
  • quippy.Atoms – store and manipulate atoms
  • quippy.Dictionary – key/value pairs
  • quippy.AtomsReader and quippy.AtomsList – manipulate trajectories
  • quippy.Potential – evaluate interatomic potentials
  • quippy.DynamicalSystem – run molecular dynamics simulation
  • atomeye – Interface to AtomEye viewer
• Supported File Formats
  • Extended XYZ
  • NetCDF
  • Adding a new file type
• Wrapping Fortran 90 Code
  • f90doc – Fortran 90 source code scanner
  • f2py_wrapper_gen – Fortran 90 source code wrapping
  • patch_f2py – Modify numpy.f2py at runtime
  • quippy.oo_fortran – Fortran 90 derived-type support

Indices and tables

• Index
• Module Index
• Search Page