Python Module Index

a | c | d | e | f | i | l | m | n | o | p | q | r | s | t | u | v
 
a
ase
    ase.io.extxyz Python reference implementation of Extended XYZ I/O
atomeye AtomEye atomistic configuration viewer
quippy.adjustablepotential `Learn on the Fly` adjustable potential
quippy.asap ASAP file reader and writer
quippy.atomeyewriter AtomEye image writer
quippy.atoms Representation of atomic configurations
 
c
quippy.castep CASTEP file readers and writers
quippy.cinoutput XYZ and NetCDF I/O using fast C routines
quippy.clusters Cluster carving routines
quippy.cp2k CP2K I/O
quippy.cp2k_driver CP2K Interface
quippy.crack Tools for fracture simulations
quippy.cube Gaussian CUBE I/O
 
d
quippy.dan DAN visualisation code writer
quippy.dictionary Fortran dictionary for storing key/value pairs
quippy.dynamicalsystem Run molecular dynamics simulations
 
e
quippy.elasticity Elasticity calculations
quippy.electrostaticembed Tools for electrostatic embedding
 
f
f2py_wrapper_gen Generate simplified Fortran 90 source suitable for f2py
f90doc Read Fortan 90 sources and extract documenataion strings
quippy.farray Fortran one-based array indexing
quippy.find_surface_atoms identification of atoms on surfaces
quippy.fortranio Fortran input/output
 
i
quippy.imd IMD checkpoint reader
quippy.io Read and write atomic configurations
 
l
quippy.linearalgebra Linear algebra rountines
quippy.lotf `Learn on the Fly` dynamics
 
m
quippy.mpi_context MPI parallel interface
 
n
quippy.netcdf Python reference implementation of NetCDF I/O
 
o
quippy.oo_fortran Fortran 90 derived-type support
 
p
quippy.paramreader Command line argument parser
quippy.periodictable Element data
quippy.phonons Evaluate phonons
quippy.polarization Tools for polarizable potentials
quippy.potential Evaluate interatomic potentials
quippy.povray POV-ray script writer
 
q
qlab Interactive visualisation of atomic systems
quippy
quippy.quaternions Quaternions and rotation
 
r
quippy.real_space_covariance Representation of atomic environments
 
s
quippy.simplex Nelder and Mead minimisation algorithm
quippy.spline Cubic spline interpolation
quippy.structures Structure building routines
quippy.system Low-level routines
 
t
quippy.table Fortran type for dynamically extendable arrays
quippy.topology utilities for topological analysis
 
u
quippy.units Units and physical constants
quippy.util Python utility functions
 
v
quippy.vasp VASP POSCAR and OUTCAR readers and writers