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dft_tools/test/python/plovasp/vaspio/test_poscar.py

58 lines
1.6 KiB
Python

r"""
Tests for class 'Poscar' from module 'vaspio'
"""
import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import mytest
import numpy as np
from triqs_dft_tools.converters.plovasp.vaspio import Poscar
################################################################################
#
# TestPoscar
#
################################################################################
class TestPoscar(mytest.MyTestCase):
"""
Function:
def Poscar.from_file(vasp_dir, poscar_filename)
Scenarios:
- correct POSCAR file
- check 'type_of_ion' array for a complex POSCAR file
"""
# Scenario 1
def test_example(self):
filename = 'POSCAR.example'
poscar = Poscar()
poscar.from_file(vasp_dir=_rpath, poscar_filename=filename)
testout = _rpath + 'POSCAR.example.out.test'
with open(testout, 'w') as f:
writeline = lambda s: f.write(s + '\n')
writeprop = lambda pname: writeline("%s = %s"%(pname, poscar.__dict__[pname]))
writeprop('nq')
writeprop('ntypes')
writeprop('nions')
writeprop('el_names')
writeline("a_brav:\n%s"%(poscar.a_brav))
writeline("q_types:\n%s"%(poscar.q_types))
expected = _rpath + 'POSCAR.example.out'
self.assertFileEqual(testout, expected)
# Scenario 2
def test_type_of_ion(self):
filename = 'POSCAR.complex'
poscar = Poscar()
poscar.from_file(vasp_dir=_rpath, poscar_filename=filename)
test_types = 4 * [0] + 4 * [1] + 12 * [2]
self.assertListEqual(test_types, poscar.type_of_ion)