qmcblip.flare.utils module

Tools for FLARE and CHAMP simulations.

class qmcblip.flare.utils.Analyze(file)[source]

Bases: object

Tool for analyzing OTF data.

Parameters: file (Path) – otf file to analyze.

results

dictionary containing simulation results.

Type: dict

to_xyz(filename='')[source]

Create an .xyz format file from the OTF trajectory.

Parameters: filename (str) – filename for the .xyz file (include extension).

get_data()[source]: Retrieve the data from the OTF file.

Note

The data will be stores in the results attributes. Allowed keys are: times, potential energy, kinetic energy, total energy, temperature.

plot_energy(filename='')[source]

Plot the energy

Parameters: filename (str) – file to save the energy plot to (leave empty if not wanted).

plot_temperature(filename='')[source]

Plot the temperature

Parameters: filename (str) – file to save the temperature plot to (leave empty if not wanted).