kinisi.parser#

Parser functions, including implementation for pymatgen compatible VASP files and MDAnalysis compatible trajectories.

This parser borrows heavily from the :py:class`pymatgen.analysis.diffusion_analyzer.DiffusionAnalyzer` class, originally authored by Will Richards (wrichard@mit.edu) and Shyue Ping Ong. We include this statement to note that we make no claim to authorship of that code and make no attack on the original authors.

In fact, we love pymatgen!

class kinisi.parser.Parser(disp, indices, framework_indices, time_step, step_skip, min_obs=30, min_dt=1, ndelta_t=75, memory_limit=8.0, progress=True)[source]#

Bases: object

The base class for parsing.

Parameters

  • disp (ndarray) – Displacements of atoms with the shape [site, time step, axis].

  • indices (ndarray) – Indices for the atoms in the trajectory used in the diffusion calculation.

  • framework_indices (ndarray) – Indices for the atoms in the trajectory that should not be used in the diffusion calculation.

  • time_step (float) – Time step, in picoseconds, between steps in trajectory.

  • step_skip (int) – Sampling freqency of the trajectory (time_step is multiplied by this number to get the real time between output from the simulation file).

  • min_obs (int) – Minimum number of observations of an atom before including it in the MSD vs dt calculation. E.g. If a structure has 10 diffusing atoms, and min_obs=30, the MSD vs dt will be calculated up to dt = total_run_time / 3, so that each diffusing atom is measured at least 3 uncorrelated times. Optional, defaults to 30.

  • min_dt (int) – Minimum timestep to be evaluated, in the simulation units. Optional, defaults to 100.

  • ndelta_t (int) – The number of delta_t values to calculate the MSD over. Optional, defaults to 75.

  • memory_limit (float) – Upper limit in the amount of computer memory that the displacements can occupy in gigabytes (GB). Optional, defaults to 8..

  • progress (bool) – Print progress bars to screen. Optional, defaults to True.

property volume: float#

Volume of system, in cubic angstrom.

Type

return

Return type

float

static get_disp(coords, latt)[source]#

Calculate displacements.

Parameters

  • coords (List[ndarray]) – Fractional coordinates for all atoms.

  • latt (List[ndarray]) – Lattice descriptions.

Return type

ndarray

Returns

Numpy array of with shape [site, time step, axis] describing displacements.

static correct_drift(framework_indices, disp)[source]#

Perform drift correction, such that the displacement is calculated normalised to any framework drift.

Parameters

  • framework_indices (ndarray) – Indices for the atoms in the trajectory that should not be used in the diffusion calculation.

  • disp (ndarray) – Numpy array of with shape [site, time step, axis] that describes the displacements.

Return type

ndarray

Returns

Displacements corrected to account for drift of a framework.

smoothed_timesteps(nsteps, min_obs, indices)[source]#

Calculate the smoothed timesteps to be used.

Parameters

  • nsteps (int) – Number of time steps.

  • min_obs (int) – Minimum number of observations to have before including in the MSD vs dt calculation. E.g. If a structure has 10 diffusing atoms, and min_obs=30, the MSD vs dt will be calculated up to dt = total_run_time / 3, so that each diffusing atom is measured at least 3 uncorrelated times.

  • indices (ndarray) – Indices for the atoms in the trajectory used in the calculation of the diffusion.

Return type

ndarray

Returns

Smoothed timesteps.

get_disps(timesteps, drift_corrected, progress=True)[source]#

Calculate the displacement at each timestep.

Parameters

  • timesteps (ndarray) – Smoothed timesteps.

  • drift_corrected (ndarray) – Drift of framework corrected disp.

  • progress (bool) – Print progress bars to screen. Defaults to True.

Return type

Tuple[ndarray, ndarray]

Returns

Tuple containing: time step intervals and raw displacement.

class kinisi.parser.PymatgenParser(structures, specie, time_step, step_skip, min_obs=30, sub_sample_traj=1, min_dt=100, ndelta_t=75, memory_limit=8.0, progress=True)[source]#

Bases: kinisi.parser.Parser

A parser for pymatgen structures.

Parameters

  • structures (List[pymatgen.core.structure.Structure]) – Structures ordered in sequence of run.

  • specie (Union[pymatgen.core.periodic_table.Element, pymatgen.core.periodic_table.Specie]) – Specie to calculate diffusivity for as a String, e.g. 'Li'.

  • time_step (float) – Time step, in picoseconds, between steps in trajectory.

  • step_skip (int) – Sampling freqency of the trajectory (time_step is multiplied by this number to get the real time between output from the simulation file).

  • min_obs (int) – Minimum number of observations of an atom before including it in the MSD vs dt calculation. E.g. If a structure has 10 diffusing atoms, and min_obs=30, the MSD vs dt will be calculated up to dt = total_run_time / 3, so that each diffusing atom is measured at least 3 uncorrelated times. Optional, defaults to 30.

  • sub_sample_traj (int) – Multiple of the time_step to sub sample at. Optional, defaults to 1 where all timesteps are used.

  • min_dt (float) – Minimum timestep to be evaluated, in the simulation units. Optional, defaults to 100.

  • ndelta_t (int) – The number of delta_t values to calculate the MSD over. Optional, defaults to 75.

  • memory_limit (float) – Upper limit in the amount of computer memory that the displacements can occupy in gigabytes (GB). Optional, defaults to 8..

  • progress (bool) – Print progress bars to screen. Optional, defaults to True.

static get_structure_coords_latt(structures, sub_sample_traj=1, progress=True)[source]#

Obtain the initial structure and displacement from a list of :py:class`pymatgen.core.structure.Structure`.

Parameters

  • structures (List[pymatgen.core.structure.Structure]) – Structures ordered in sequence of run.

  • sub_sample_traj (int) – Multiple of the time_step to sub sample at. Optional, default is 1.

  • progress (bool) – Print progress bars to screen. Optional, defaults to True.

Return type

Tuple[pymatgen.core.structure.Structure, List[ndarray], List[ndarray]]

Returns

Tuple containing: initial structure, fractional coordinates for all atoms, and lattice descriptions.

static get_indices(structure, specie)[source]#

Determine framework and non-framework indices for a pymatgen compatible file.

Parameters

  • structure (pymatgen.core.structure.Structure) – Initial structure.

  • specie (Union[pymatgen.core.periodic_table.Element, pymatgen.core.periodic_table.Specie, pymatgen.core.periodic_table.Species]) – Specie to calculate diffusivity for as a String, e.g. 'Li'.

Return type

Tuple[ndarray, ndarray]

Returns

Tuple containing: indices for the atoms in the trajectory used in the calculation of the diffusion and indices of framework atoms.

class kinisi.parser.MDAnalysisParser(universe, specie, time_step, step_skip, min_obs=30, sub_sample_atoms=1, sub_sample_traj=1, min_dt=100, ndelta_t=75, memory_limit=8.0, progress=True)[source]#

Bases: kinisi.parser.Parser

A parser that consumes an MDAnalysis.Universe object.

Parameters

  • universe (MDAnalysis.core.universe.Universe) – The MDAnalysis object of interest.

  • specie (str) – Specie to calculate diffusivity for as a String, e.g. 'Li'.

  • time_step (float) – Time step, in picoseconds, between steps in trajectory.

  • step_skip (int) – Sampling freqency of the trajectory (time_step is multiplied by this number to get the real time between output from the simulation file).

  • min_obs (int) – Minimum number of observations of an atom before including it in the MSD vs dt calculation. E.g. If a structure has 10 diffusing atoms, and min_obs=30, the MSD vs dt will be calculated up to dt = total_run_time / 3, so that each diffusing atom is measured at least 3 uncorrelated times. Optional, defaults to 30.

  • sub_sample_atoms (int) – The sampling rate to sample the atoms in the system. Optional, defaults to 1 where all atoms are used.

  • sub_sample_traj (int) – Multiple of the time_step to sub sample at. Optional, defaults to 1 where all timesteps are used.

  • min_dt (float) – Minimum timestep to be evaluated, in the simulation units. Optional, defaults to 100.

  • ndelta_t (int) – The number of delta_t values to calculate the MSD over. Optional, defaults to 75.

  • memory_limit (float) – Upper limit in the amount of computer memory that the displacements can occupy in gigabytes (GB). Optional, defaults to 8..

  • progress (bool) – Print progress bars to screen. Optional, defaults to True.

static get_structure_coords_latt(universe, sub_sample_atoms=1, sub_sample_traj=1, progress=True)[source]#

Obtain the initial structure and displacement from a MDAnalysis.universe.Universe file.

Parameters

  • universe (MDAnalysis.core.universe.Universe) – Universe for analysis.

  • sub_sample_atoms (int) – Frequency to sub sample the number of atoms. Optional, default is 1.

  • sub_sample_traj (int) – Multiple of the time_step to sub sample at. Optional, default is 1.

  • progress (bool) – Print progress bars to screen. Optional, defaults to True.

Return type

Tuple[MDAnalysis.core.groups.AtomGroup, List[ndarray], List[ndarray], float]

Returns

Tuple containing: initial structure, fractional coordinates for all atoms, lattice descriptions, and the cell volume

static get_indices(structure, specie)[source]#

Determine framework and non-framework indices for an MDAnalysis compatible file.

Parameters

  • structure (MDAnalysis.universe.Universe) – Initial structure.

  • specie (str) – Specie to calculate diffusivity for as a String, e.g. 'Li'.

Return type

Tuple[ndarray, ndarray]

Returns

Tuple containing: indices for the atoms in the trajectory used in the calculation of the diffusion and indices of framework atoms.