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https://github.com/triqs/dft_tools
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61 lines
1.8 KiB
Python
61 lines
1.8 KiB
Python
r"""
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Tests for class 'Eigneval' from module 'vaspio'
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"""
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import mytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.vaspio import Eigenval
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################################################################################
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#
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# TestEigenval
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#
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################################################################################
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class TestEigenval(mytest.MyTestCase):
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"""
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Function:
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def Eigenval.from_file(vasp_dir, eig_filename)
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Scenarios:
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- correct EIGENVAL file
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- wrong EIGENVAL file from old versions of VASP
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"""
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# Scenario 1
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def test_example(self):
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filename = 'EIGENVAL.example'
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eigenval = Eigenval()
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eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
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testout = _rpath + 'EIGENVAL.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, eigenval.__dict__[pname]))
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writeprop('nq')
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writeprop('ispin')
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writeprop('nelect')
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writeprop('nktot')
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writeprop('nband')
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writeline("kpts:\n%s"%(eigenval.kpts))
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writeline("kwghts:\n%s"%(eigenval.kwghts))
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writeline("eigs:\n%s"%(eigenval.eigs))
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writeline("ferw:\n%s"%(eigenval.ferw))
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expected = _rpath + 'EIGENVAL.example.out'
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self.assertFileEqual(testout, expected)
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# Scenario 2
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def test_bad_example(self):
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filename = 'EIGENVAL.wrong'
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eigenval = Eigenval()
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err_mess = "EIGENVAL file is incorrect"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
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