Module python 

Python interface for taco_format using PyO3.

This module exposes functions to save and load ASE Atoms objects from Python.

Example::

>>> import ase
>>> import taco_format
>>> atoms = ase.Atoms('H2O')
>>> taco_format.save_ase('test.taco', atoms)
>>> atoms2 = taco_format.load_ase('test.taco')
>>> assert atoms == atoms2

For trajectories::

>>> atoms_list = [ase.Atoms('H2O') for _ in range(10)]
>>> taco_format.save_trajectory('traj.taco', atoms_list)
>>> atoms_list2 = taco_format.load_trajectory('traj.taco')

Functions

calc_rmsd

Calculate root-mean-square deviation (RMSD) between two coordinate sets

center_of_mass

Calculate the center of mass of a set of positions

cli_main

CLI entry point for the installed ‘taco’ command

copy_frames

Copy frames from one TACO file to another

extract_atoms

Extract a subset of atoms from a TACO file

extract_subset

Extract a subset of atoms from positions

get_file_info

Get file information as a string

is_taco_file

Check if a file is a TACO file

read

Read ASE Atoms object(s) from a TACO file.

read_frame_range

Read a range of frames from a TACO file.

read_frames

Read specific frames from a TACO file.

run_cli

Run the TACO CLI with the given arguments

save_ase

Save an ASE Atoms object to a TACO file.

write

Write ASE Atoms object(s) to a TACO file.

write_frames

Write a list of ASE Atoms objects to a TACO file.