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Test_Read_output.py
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executable file
·329 lines (232 loc) · 8.87 KB
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# -*- coding: utf-8 -*-
"""
Created on Fri Sep 9 13:09:00 2022
@author: simula
"""
import Read_output as ro
###############################################################################
def test_check_temp_good():
"""
Test the success of the function to extract the temperature data (float)
from the temperature line str.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
temp_line = '! kt_gf, nfi, = 304.00 10'
assert ro.check_temp(temp_line)[0] == 304.00
assert ro.check_temp(temp_line)[1] == ''
###############################################################################
def test_check_temp_notag():
"""
Test the success of the function to recognize the missing tag from the
temperature line str.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
temp_line = '! nfi, = 304.00 10'
assert ro.check_temp(temp_line)[0] == None
assert ro.check_temp(temp_line)[1] == '\'kt_gf\' tag corrupted at line'
###############################################################################
def test_check_temp_corrupted():
"""
Test the success of the function to recognize the corrupted field in the
temperature line str.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
temp_line = '! kt_gf, nfi, ='
assert ro.check_temp(temp_line)[0] == None
assert ro.check_temp(temp_line)[1] == '\'kt_gf\' tag corrupted at line'
###############################################################################
def test_check_force_good():
"""
Test the success of the function to extract the force data (list of float)
from the force line str
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
force_line = '! lower[GPa] = 0.09767 -0.08484 -0.28874'
assert ro.check_force(force_line)[0] == [0.09767, -0.08484, -0.28874]
assert ro.check_force(force_line)[1] == ''
###############################################################################
def test_check_force_notag():
"""
Test the success of the function to recognize the corrupted field ('=' missing)
in the force line str.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
force_line = '! lower[GPa] 0.09767 -0.08484 -0.28874'
assert ro.check_force(force_line)[0] == None
assert ro.check_force(force_line)[1] == '\'Force\' tag corrupted at line'
###############################################################################
def test_check_force_corrupted():
"""
Test the success of the function to recognize the corrupted field (only 2 fields)
in the force line str.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
force_line = '! lower[GPa] = -0.08484 -0.28874'
assert ro.check_force(force_line)[0] == None
assert ro.check_force(force_line)[1] == '\'Force\' tag corrupted at line'
###############################################################################
def test_check_qm_atoms_good():
"""
Test the success of the function to extract the qm atom data (list of list of str)
from the qm atom list.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
qm_atoms_list = ['ATOMIC_POSITIONS', 'H 1 1 1', 'C 2 2 2']
assert ro.check_qm_atoms(qm_atoms_list)[0] == [['H', '1', '1', '1'], ['C', '2', '2', '2']]
assert ro.check_qm_atoms(qm_atoms_list)[1] == ''
###############################################################################
def test_check_qm_atoms_notag():
"""
Test the success of the function to recognize the missing tag from the
qm atom list.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
qm_atoms_list = ['H 1 1 1', 'C 2 2 2']
assert ro.check_qm_atoms(qm_atoms_list)[0] == None
assert ro.check_qm_atoms(qm_atoms_list)[1] == '\'ATOMIC_POSITIONS\' tag corrupted at line'
###############################################################################
def test_check_qm_atoms_corrupted():
"""
Test the success of the function to recognize the corrupted field from the
qm atom list.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
qm_atoms_list = ['ATOMIC_POSITIONS', 'H 1 1 1', 'C 2 2']
assert ro.check_qm_atoms(qm_atoms_list)[0] == None
assert ro.check_qm_atoms(qm_atoms_list)[1] == '\'ATOMIC_POSITIONS\' tag corrupted at line'
###############################################################################
def test_check_gf_atoms_good():
"""
Test the success of the function to extract the gf atom data (list of list of str)
from the gf atom list
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
gf_atoms_list = ['GF_ATOM_POSITIONS', '1 1 1', '2 2 2']
assert ro.check_gf_atoms(gf_atoms_list)[0] == [['GF', '1', '1', '1'], ['GF', '2', '2', '2']]
assert ro.check_gf_atoms(gf_atoms_list)[1] == ''
###############################################################################
def test_check_gf_atoms_notag():
"""
Test the success of the function to recognize the missing tag from the
gf atom list.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
gf_atoms_list = ['1 1 1', '2 2 2']
assert ro.check_gf_atoms(gf_atoms_list)[0] == None
assert ro.check_gf_atoms(gf_atoms_list)[1] == '\'GF_ATOM_POSITIONS\' tag corrupted at line'
###############################################################################
def test_check_gf_atoms_corrupted():
"""
Test the success of the function to recognize the corrupted field from the
gf atom list.
0 index is for the value
1 index is for the error message
Returns
-------
None.
"""
gf_atoms_list = ['GF_ATOM_POSITIONS', '1 1', '2 2 2']
assert ro.check_gf_atoms(gf_atoms_list)[0] == None
assert ro.check_gf_atoms(gf_atoms_list)[1] == '\'GF_ATOM_POSITIONS\' tag corrupted at line'
###############################################################################
def test_Error_msg_line():
"""
Test the success of the function to assign the correct line number where the
error occurred.
Returns
-------
None.
"""
err_msg = ro.Error_msg_line(iteration = 5, num_relax = 1, block_size = 100 , \
num_line_block = 3)
assert '606' in err_msg
###############################################################################
def test_get_str_values():
"""
Test the success of the function to extract the lines where the relevant
tags are (supposed to be) found based on the indeces given.
Returns
-------
None.
"""
block = ['Temperature', \
'irrelevant', \
'irrelevant', \
'Force_up', \
'Force_dw', \
'irrelevant', \
'irrelevant', \
'control', \
'atom_pos', \
'H 1 1 1 ', \
'C 2 2 2 ', \
'gf_pos ', \
' 0 0 0 ', \
]
tags_num = [0, 3, 4, 7, 8, 11]
lines = ro.get_str_values(block, tags_num, nat_qm = 2, nat_gf = 1)
assert lines[0] == 'Temperature'
assert lines[1] == 'Force_up'
assert lines[2] == 'Force_dw'
assert lines[3] == 'control'
assert lines[4] == ['atom_pos', 'H 1 1 1 ', 'C 2 2 2 ']
assert lines[5] == ['gf_pos ', ' 0 0 0 ']
###############################################################################
def test_order_all_atoms():
"""
Test the success of the function to merge two lists and order them based on
a given list of indeces.
Returns
-------
None.
"""
list_a = ['2', '3', '4']
list_b = ['9', '1', '8']
idx_sort = [4, 0, 1, 2, 5, 3]
ordered_list = ro.order_all_atoms(list_a, list_b, idx_sort)
assert (ordered_list == ['1','2','3','4','8','9']).all
###############################################################################