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A list 'type_of_ion' mapping ion index to their types is added to class Poscar. A corresponding test is also added.
54 lines
1.5 KiB
Python
54 lines
1.5 KiB
Python
r"""
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Tests for class 'Poscar' from module 'vaspio'
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"""
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import mytest
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import numpy as np
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from vaspio import Poscar
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################################################################################
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#
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# TestPoscar
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#
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################################################################################
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class TestPoscar(mytest.MyTestCase):
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"""
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Function:
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def Poscar.from_file(vasp_dir, poscar_filename)
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Scenarios:
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- correct POSCAR file
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- check 'type_of_ion' array for a complex POSCAR file
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"""
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# Scenario 1
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def test_example(self):
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filename = 'POSCAR.example'
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poscar = Poscar()
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poscar.from_file(vasp_dir='./', poscar_filename=filename)
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testout = 'POSCAR.example.out.test'
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with open(testout, 'w') as f:
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writeline = lambda s: f.write(s + '\n')
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writeprop = lambda pname: writeline("%s = %s"%(pname, poscar.__dict__[pname]))
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writeprop('nq')
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writeprop('ntypes')
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writeprop('nions')
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writeprop('el_names')
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writeline("a_brav:\n%s"%(poscar.a_brav))
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writeline("q_types:\n%s"%(poscar.q_types))
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expected = 'POSCAR.example.out'
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self.assertFileEqual(testout, expected)
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# Scenario 2
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def test_type_of_ion(self):
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filename = 'POSCAR.complex'
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poscar = Poscar()
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poscar.from_file(vasp_dir='./', poscar_filename=filename)
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test_types = 4 * [0] + 4 * [1] + 12 * [2]
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self.assertListEqual(test_types, poscar.type_of_ion)
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