mirror of
https://github.com/triqs/dft_tools
synced 2024-06-28 16:12:36 +02:00
dda331b986
Added 'rpath.py' module to determine the current directory. Also fixed the test example for EIGENVAL: VASP 5.4 uses a format with Fermi weights output (unlike previous versions).
62 lines
1.7 KiB
Python
62 lines
1.7 KiB
Python
r"""
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Tests for class 'Ibzkpt' 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 Kpoints
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################################################################################
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#
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# TestIbzkpt
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#
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################################################################################
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class TestIbzkpt(mytest.MyTestCase):
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"""
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Function:
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def read_plocar(filename)
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Scenarios:
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- full IBZKPT file with tetrahedra
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- partial IBZKPT file with k-points only
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"""
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# Scenario 1
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def test_example(self):
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ibz_file = 'IBZKPT.example'
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kpoints = Kpoints()
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kpoints.from_file(vasp_dir=_rpath, ibz_filename=ibz_file)
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testout = _rpath + 'IBZKPT.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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writeline("nktot = %s"%(kpoints.nktot))
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writeline("ntet = %s"%(kpoints.ntet))
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writeline("volt = %s"%(kpoints.volt))
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writeline("kpts:\n%s"%(kpoints.kpts))
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writeline("tets:\n%s"%(kpoints.itet))
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expected = _rpath + 'IBZKPT.example.out'
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self.assertFileEqual(testout, expected)
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# Scenario 2
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def test_notet(self):
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ibz_file = 'IBZKPT.notet'
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kpoints = Kpoints()
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kpoints.from_file(vasp_dir=_rpath, ibz_filename=ibz_file)
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testout = _rpath + 'IBZKPT.notet.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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writeline("nktot = %s"%(kpoints.nktot))
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writeline("kpts:\n%s"%(kpoints.kpts))
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expected = _rpath + 'IBZKPT.notet.out'
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self.assertFileEqual(testout, expected)
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