Features

• container classes for single unit cells (Structure) and structure sequences such as molecular dynamics trajectories, relaxation runs or NEB paths (Trajectory)

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

• 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)

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

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

• interface to the Elk code’s EOS fitting tool and own implementation (Vinet EOS) (eos)

• thermodynamic properties in the quasi-harmonic approximation from phonon density of states, QHA implementation (thermo)

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

• velocity autocorrelation function and phonon DOS from MD trajectories (pydos)

• 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 (rbf)

• 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