GFCP-reader/Test_Read_reference_output.py at master · 41bY/GFCP-reader · GitHub

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# -*- coding: utf-8 -*-
"""
Created on Fri Sep  9 13:09:00 2022

@author: simula
"""
import numpy as np
import Read_reference_output as rr

def test_find_tags_positions():
    """
    Test the success of the method to get indeces of the relevant tags:
        'kt_gf', 'upper[GPa]', 'lower[GPa]'

    Returns
    -------
    None.

    """

    sample_list = ['kt_gf = 300', 'irrelevant', 'upper[GPa]', 'lower[GPa]']

    line_num = rr.find_tags_positions(sample_list)

    assert line_num[0] == 0
    assert line_num[1] == 2
    assert line_num[2] == 3

###############################################################################

def test_get_qm_atoms():
    """
    Test the success of the method to extract qm atomic labels and qm atomic
    coordinates as list of strings from a slice of the block_list.

    Returns
    -------
    None.

    """

    sample_list = ['H 1 1 1', 'C 1 3 4', 'abcd']

    qm_lbl, qm_pos = rr.get_qm_atoms(sample_list)

    assert qm_lbl == ['H', 'C']
    assert qm_pos == [['1', '1', '1'], ['1', '3', '4']]

###############################################################################

def test_get_gf_atoms():
    """
    Test the success of the method to extract gf atomic coordinates as list of
    strings and get the total number of gf atoms.

    Returns
    -------
    None.

    """

    sample_list = ['1 1 1', '1 3 4', 'abcd']

    num, gf_pos = rr.get_gf_atoms(sample_list)

    assert num == len(gf_pos)
    assert num == 2
    assert gf_pos == [['1','1','1'],['1','3','4']]

###############################################################################

def test_sort_atoms():
    """
    Test the success of the method to sort atoms along the z direction starting
    from their list of strings and returning the sorted indeces and the index
    corresponding to the maximum z separation between the atoms.

    Returns
    -------
    None.

    """

    list2sort = [['1','2','4'], ['0','1','1'], ['3','2','-5']]

    idx_z_sort, up_slab_index = rr.sort_atoms(list2sort)

    assert (idx_z_sort == np.array([2, 1, 0], dtype=int)).all
    assert up_slab_index == 1

###############################################################################