euston modules¶

helper¶

euston.helper.human_readable_time(seconds)[source]¶

io¶

class euston.io.Cp2kInput(filename=None, filehandle=None)[source]¶

_parse()[source]¶

_prepare()[source]¶

boolean(val, default)[source]¶

get_cell_vectors(*args, **kwargs)[source]¶

get_keyword_checked(*args, **kwargs)[source]¶

get_path(*args, **kwargs)[source]¶

set_lines(lines)[source]¶

to_string(*args, **kwargs)[source]¶

class euston.io.Cp2kLog(filename=None, filehandle=None)[source]¶

_parse()[source]¶

get_num_cores(*args, **kwargs)[source]¶

get_num_md(*args, **kwargs)[source]¶

get_num_spc(*args, **kwargs)[source]¶

get_time_spc(*args, **kwargs)[source]¶

get_values_matching(regex, count=None, line_numbers=False, transform=(<function <lambda> at 0x10310a578>, ))[source]¶

class euston.io.CubeFile(filename=None, filehandle=None)[source]¶

_parse(*args, **kwargs)[source]¶

count_atoms()[source]¶

count_voxels()[source]¶

get_coordinates(*args, **kwargs)[source]¶

get_h_matrix(*args, **kwargs)[source]¶

get_projection(*args, **kwargs)[source]¶

get_val(*args, **kwargs)[source]¶

get_voxel_pos(*args, **kwargs)[source]¶

get_voxel_volume(*args, **kwargs)[source]¶

get_xlen(*args, **kwargs)[source]¶

get_ylen(*args, **kwargs)[source]¶

get_zlen(*args, **kwargs)[source]¶

set_coordinates(*args, **kwargs)[source]¶

to_string(*args, **kwargs)[source]¶

class euston.io.FileIO(filename=None, filehandle=None)[source]¶

Abstract base class for all file objects with support for gzipped input files..

__init__(filename=None, filehandle=None)[source]¶

Prepares reading input files.

Parameters:	filename – Optional input filename.

_fh = None¶

File handle for input file, if applicable

_loaded = False¶

Whether the instance has been populated with data already

_parse()[source]¶

Finalises file content parsing.

_parsed = False¶

Whether the input has been parsed already

class euston.io.XYZ(filename=None, filehandle=None)[source]¶

_parse()[source]¶

count_atoms(*args, **kwargs)[source]¶

get_coordinates()[source]¶

get_labels()[source]¶

set_data(labels, coord)[source]¶

to_string()[source]¶

euston.io.require_loaded(f)[source]¶

euston.io.require_parsed(f)[source]¶

euston.io.write_lines(filename, lines, terminate='\n')[source]¶

geometry¶

euston.geometry.abc_to_hmatrix(a, b, c, alpha, beta, gamma, degrees=True)[source]¶

euston.geometry.box_vertices(h_matrix, repeat_a, repeat_b, repeat_c)[source]¶

euston.geometry.cartesian_to_scaled_coordinates(coordinates, h_matrix)[source]¶

euston.geometry.cell_multiply(coord, x, y, z, h_matrix=None, scaling_in=False, scaling_out=False)[source]¶

euston.geometry.cell_volume(h_matrix)[source]¶

euston.geometry.hmatrix_to_abc(h_matrix, degrees=False)[source]¶

euston.geometry.repeat_vector(h_matrix, repeat_a, repeat_b, repeat_c)[source]¶

euston.geometry.scaled_to_cartesian_coordinates(coordinates, h_matrix)[source]¶