Features

• Container classes for single unit cells (Structure) and structure sequences such as molecular dynamics trajectories, relaxation runs or NEB paths (Trajectory). See Parsing code output and using containers.

• Classes to set up calculations (parameter studies) based on template input files for any kind of computational backend (batch). See Parameter studies.

• Simple sqlite3 interface with convenience data extraction methods (sql).

• Parsing of PWscf (QE), CPMD , CP2K and LAMMPS output into Python objects for easy access (parse). See Parsing code output and using containers.

• Structure io: read cif, pdb, write axsf, cif, xyz (io)

• Pythonic interface to external molecular viewers for interactive use: xcrysden, avogadro, jmol, VMD (visualize).

• EOS fitting tools (eos)

• Thermodynamic properties in the quasi-harmonic approximation from phonon density of states, QHA implementation (thermo). See Quasi-harmonic approximation.

• MD analysis: radial pair distribution function (own implementation and VMD interface), RMS, RMSD (crys).

• Velocity autocorrelation function and phonon DOS from MD trajectories (pydos). See Velocity autocorrelation function and phonon DOS.

• Unit cell related tools: super cell building, coordinate transformation, k-grid tools, … (crys).

• Thin wrappers for spglib functions (symmetry)

• Functions and classes to extend numpy/scipy, e.g. N-dim polynomial fitting and a number of convenient 1D classes (polynomial, spline) with a common API (num).

• N-dim radial basis function interpolation and fitting (core, hyperopt). See Radial Basis Function interpolation an regression.

• Basic signal processing / fft related tools (signal)

• Tools to handle matplotlib plots in scripts (mpl)

• QE and LAMMPS calculators for ASE (calculators)

• extensive test suite