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Test_Read_input.py
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executable file
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# -*- coding: utf-8 -*-
"""
Created on Sat Oct 1 10:22:10 2022
@author: simula
"""
import Read_input as ri
import numpy as np
###############################################################################
def test_search_input_tags_good():
"""
Test the success of the method to extract all the quantities associated to
the 8 relevant tags: 'iprint', 'dt', 'celldm', 'nat', 'ntyp', 'CELL_PARAMETERS'
'ATOMIC_SPECIES', 'ATOMIC_POSITIONS'
Returns
-------
None.
"""
good_list = ['Line1 token tk', \
'iprint = 10', \
'dt = 4.0d0', \
'Line useless to be skipped', \
'celldm = 4.365354,', \
'nat = 5,', \
'ntyp = 2', \
'CELL_PARAMETERS', \
'4.00 0.00 0.000', \
'0.00 2.00 0.000', \
'0.00 0.00 8.000', \
'ATOMIC_SPECIES', \
'C 12.012 c.upm', \
'H 2.012 h.upm', \
'ATOMIC_POSITIONS', \
'C 0.00 0.00 0.000', \
'C 1.00 0.00 0.000', \
'C 0.00 0.00 8.000', \
'H 1.00 0.00 0.000', \
'H 0.00 0.00 8.000', \
'Other stuff irrelevant']
found = ri.search_input_tags(good_list)
assert len(found) == 8
assert found[0] == '10'
assert found[1] == '4.00'
assert found[2] == '4.365354'
assert found[3] == '5'
assert found[4] == '2'
assert found[5] == [['4.00', '0.00', '0.000'], ['0.00', '2.00', '0.000'], ['0.00', '0.00', '8.000']]
assert found[6] == [['C','12.012'],['H', '2.012']]
assert found[7] == ['C', 'C', 'C', 'H', 'H']
###############################################################################
def test_search_input_tags_corrupted():
"""
Test the success of the method to spot corrupted tag
Returns
-------
None.
"""
corrupte_tag_list = ['Line1 token tk', \
'iprint = 10', \
'dt = ', \
'Line useless to be skipped', \
'celldm = 4.365354,', \
'nat = 5,', \
'ntyp = 2', \
'CELL_PARAMETERS', \
'4.00 0.00 0.000', \
'0.00 2.00 0.000', \
'0.00 0.00 8.000', \
'ATOMIC_SPECIES', \
'C 12.012 c.upm', \
'H 2.012 h.upm', \
'ATOMIC_POSITIONS', \
'C 0.00 0.00 0.000', \
'C 1.00 0.00 0.000', \
'C 0.00 0.00 8.000', \
'H 1.00 0.00 0.000', \
'H 0.00 0.00 8.000', \
'Other stuff irrelevant']
found = ri.search_input_tags(corrupte_tag_list)
assert len(found) == 8
assert found[0] == '10'
assert found[1] == ''
assert found[2] == '4.365354'
assert found[3] == '5'
assert found[4] == '2'
assert found[5] == [['4.00', '0.00', '0.000'], ['0.00', '2.00', '0.000'], ['0.00', '0.00', '8.000']]
assert found[6] == [['C','12.012'],['H', '2.012']]
assert found[7] == ['C', 'C', 'C', 'H', 'H']
###############################################################################
def test_search_input_tags_notag():
"""
Test the success of the method to spot no tag
Returns
-------
None.
"""
no_tag_list = ['Line1 token tk', \
'iprint = 10', \
'dt = 4.0d0', \
'Line useless to be skipped', \
'celldm = 4.365354,', \
'nat = 5,', \
'ntyp = 2', \
'CELL_PARAMETERS', \
'4.00 0.00 0.000', \
'0.00 2.00 0.000', \
'0.00 0.00 8.000', \
'C 12.012 c.upm', \
'H 2.012 h.upm', \
'ATOMIC_POSITIONS', \
'C 0.00 0.00 0.000', \
'C 1.00 0.00 0.000', \
'C 0.00 0.00 8.000', \
'H 1.00 0.00 0.000', \
'H 0.00 0.00 8.000', \
'Other stuff irrelevant']
found = ri.search_input_tags(no_tag_list)
assert len(found) == 7
assert found[0] == '10'
assert found[1] == '4.00'
assert found[2] == '4.365354'
assert found[3] == '5'
assert found[4] == '2'
assert found[5] == [['4.00', '0.00', '0.000'], ['0.00', '2.00', '0.000'], ['0.00', '0.00', '8.000']]
assert found[6] == ['C', 'C', 'C', 'H', 'H']
###############################################################################
def test_process_tag_good():
"""
Test the success of the method to extract the relevant str value for the
tag line.
Returns
-------
None.
"""
good_tag = 'nat = 20'
assert ri.process_tag(good_tag) == '20'
###############################################################################
def test_process_tag_corrupted_void():
"""
Test the success of the method to spot corrupted tag.
Returns
-------
None.
"""
bad_1_tag = 'nat = '
assert ri.process_tag(bad_1_tag) == ''
###############################################################################
def test_process_tag_corrupted_garbage():
"""
Test the success of the method to spot corrupted tag.
Returns
-------
None.
"""
bad_2_tag = 'nat = dcfr'
assert ri.process_tag(bad_2_tag) == ''
###############################################################################
def test_process_cell_good():
"""
Test the success of the function to extract relevant str quantities in the
tag list.
Returns
-------
None.
"""
good_cell = ['CELL', '1.00 0.00 0.00', '0.00 2.00 0.00', '0.00 0.00 5.00']
assert ri.process_cell(good_cell) == [['1.00', '0.00', '0.00'],['0.00', '2.00', '0.00'],['0.00', '0.00', '5.00']]
###############################################################################
def test_process_cell_corrupted_col():
"""
Test the success of the function to spot the corrupted field of columns in
tag list.
Returns
-------
None.
"""
bad_1_cell = ['CELL', '1.00 0.00 0.00', '0.00 0.00', '0.00 0.00 5.00']
assert ri.process_cell(bad_1_cell) == []
###############################################################################
def test_process_cell_corrupted_bad_row_num():
"""
Test the success of the function to spot the corrupted field of rows in
tag list.
Returns
-------
None.
"""
bad_2_cell = ['CELL', '1.00 0.00 0.00', '0.00 2.00 0.00']
assert ri.process_cell(bad_2_cell) == []
###############################################################################
def test_process_cell_corrupted_garbage():
"""
Test the success of the function to spot the corrupted field of columns in
tag list.
Returns
-------
None.
"""
bad_3_cell = ['CELL', '1.00 0.00 0.00', '0.00 2.00 0.00', '0.00 abcd 5.00']
assert ri.process_cell(bad_3_cell) == []
###############################################################################
def test_process_species_good():
"""
Test the success of the function to extract relevant str quantities in the
tag list.
Returns
-------
None.
"""
ntyp = 3
good_specie = ['SPECIE', 'C 12.012 van.bm', 'H 2.012 van.bm', 'Fe 54.012 van.bm']
assert ri.process_species(good_specie, ntyp) == [['C', '12.012'],['H', '2.012'],['Fe', '54.012']]
###############################################################################
def test_process_species_corrupted_col():
"""
Test the success of the function to spot the corrupted field of columns in
tag list.
Returns
-------
None.
"""
ntyp = 3
bad_1_specie = ['SPECIE', 'C van.bm', 'H 2.012 van.bm', 'Fe 54.012 van.bm']
assert ri.process_species(bad_1_specie, ntyp) == []
###############################################################################
def test_process_species_corrupted_row():
"""
Test the success of the function to spot the corrupted field of rows in
tag list.
Returns
-------
None.
"""
ntyp = 3
bad_2_specie = ['SPECIE', 'C 12.012 van.bm', 'Fe 54.012 van.bm']
assert ri.process_species(bad_2_specie, ntyp) == []
###############################################################################
def test_process_species_garbage():
"""
Test the success of the function to spot the corrupted field of columns in
tag list.
Returns
-------
None.
"""
ntyp = 3
bad_3_specie = ['SPECIE', 'C 12.012 van.bm', 'H abcde van.bm', 'Fe 54.012 van.bm']
assert ri.process_species(bad_3_specie, ntyp) == []
###############################################################################
def test_process_atoms_good():
"""
Test the success of the function to extract relevant str quantities in the
tag list.
Returns
-------
None.
"""
nat = 3
good_atoms = ['ATOMS', 'C 0 1 2', 'H 0 1 2', 'Fe 0 1 2']
assert ri.process_atoms(good_atoms, nat) == ['C', 'H', 'Fe']
###############################################################################
def test_process_atoms_corrupted_row():
"""
Test the success of the function to spot the corrupted field of rows in
tag list.
Returns
-------
None.
"""
nat = 3
bad_1_atoms = ['ATOMS', 'C 0 1 2', 'H 0 1 2']
assert ri.process_atoms(bad_1_atoms, nat) == []
###############################################################################
def test_process_atoms_corrupted_col():
"""
Test the success of the function to spot the corrupted field of columns in
tag list.
Returns
-------
None.
"""
nat = 3
bad_2_atoms = ['ATOMS', 'C 0 1 2', '', 'Fe 0 1 2']
assert ri.process_atoms(bad_2_atoms, nat) == []
###############################################################################
def test_check_founds():
"""
Test the success of the function to perform the expected conversion of the
found values initially str.
Returns
-------
None.
"""
founds = ['10', '4.0', '2.32', '2', '5', \
[['1.00','0.00','0.00'],['0.00','2.00','0.00'],['0.00','0.00','5.00']], \
[['C',' 12.012'],['H',' 2.012',],['Fe','54.012']], \
['C', 'H', 'Fe']]
found_list, err_msg = ri.check_founds(founds)
assert isinstance(found_list[0], int)
assert isinstance(found_list[1], float)
assert isinstance(found_list[2], float)
assert isinstance(found_list[3], int)
assert isinstance(found_list[4], int)
assert isinstance(found_list[5], np.ndarray)
assert isinstance(found_list[6], list)
assert isinstance(found_list[7], list)
assert err_msg == ''
###############################################################################