mirror of
https://github.com/triqs/dft_tools
synced 2024-06-28 16:12:36 +02:00
819fc987f0
The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
94 lines
3.0 KiB
Python
94 lines
3.0 KiB
Python
r"""
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Tests of 'read_plocar()' from module 'plocar_io.c_plocar_io'
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"""
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import mytest
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import numpy as np
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from plocar_io.c_plocar_io import read_plocar
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################################################################################
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#
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# TestFileIO
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#
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################################################################################
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class TestFileIO(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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- **if** file PLOCAR does not exist **raise** IOError
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- **if** PLOCAR is truncated **raise** IOError
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- **if** the precision flag is not 4 or 8 **raise** ValueError
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- **if** PLOCAR with prec=8 is read **compare** the output
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- **if** PLOCAR with prec=4 is read **compare** the output
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"""
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# Scenario 1
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def test_no_plocar(self):
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err_mess = "Error opening xPLOCAR"
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with self.assertRaisesRegexp(IOError, err_mess):
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read_plocar('xPLOCAR')
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# Scenario 2
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def test_end_of_file(self):
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err_mess = "End-of-file reading"
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with self.assertRaisesRegexp(IOError, err_mess):
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read_plocar('PLOCAR.trunc')
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# Scenario 3
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def test_wrong_prec(self):
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err_mess = "only 'prec = 4, 8' are supported"
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with self.assertRaisesRegexp(ValueError, err_mess):
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read_plocar('PLOCAR.noprec')
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# Scenario 4
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def test_plocar_prec8(self):
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pars, plo, ferw = read_plocar('PLOCAR.prec8')
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nion, ns, nk, nb, nlm = plo.shape
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test_file = 'PLOCAR.prec8.out.test'
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with open(test_file, 'wt') as f:
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f.write(" nlm =%5i\n"%(nlm))
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ion = 1
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isp = 1
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for ik in xrange(nk):
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for ib in xrange(nb):
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f.write("%5i%5i%5i%5i%10.5f\n"%(ion, isp, ik+1, ib+1, ferw[0, 0, ik, ib]))
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for ilm in xrange(nlm):
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p = plo[0, 0, ik, ib, ilm]
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f.write("%5i%15.7f%15.7f\n"%(ilm+1, p.real, p.imag))
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expected_file = 'PLOCAR.prec8.out'
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self.assertFileEqual(test_file, expected_file)
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# Scenario 5
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def test_plocar_example(self):
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pars, plo, ferw = read_plocar('PLOCAR.example')
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nion, ns, nk, nb, nlm = plo.shape
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self.assertEqual(pars['nion'], nion)
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self.assertEqual(pars['ns'], ns)
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self.assertEqual(pars['nk'], nk)
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self.assertEqual(pars['nb'], nb)
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test_file = 'PLOCAR.example.out.test'
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with open(test_file, 'wt') as f:
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f.write("pars: %s\n"%(pars))
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for ion in xrange(nion):
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for isp in xrange(ns):
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for ik in xrange(nk):
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for ib in xrange(nb):
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f.write("%5i%5i%5i%5i %s\n"%(ion+1, isp+1, ik+1, ib+1,
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ferw[ion, isp, ik, ib]))
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for ilm in xrange(nlm):
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p = plo[ion, isp, ik, ib, ilm]
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'PLOCAR.example.out'
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self.assertFileEqual(test_file, expected_file)
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