mirror of
https://github.com/triqs/dft_tools
synced 2024-06-30 00:44:34 +02:00
87b00f61b1
Added a check to 'vaspio.py' testing that the number of columns implies that the Fermi weights are present in EIGENVAL. This check ensures that the new format (starting from VASP 5.4) of the file is used. Corresponding test is added to the suite.
61 lines
1.7 KiB
Python
61 lines
1.7 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 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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