mirror of https://gitlab.com/QEF/q-e.git
89 lines
3.3 KiB
Python
89 lines
3.3 KiB
Python
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from collections import namedtuple
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import os
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import sys
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import unittest
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from xml.etree import ElementTree
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OUTPUT_TAG = 'output'
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ATOMIC_STRUCTURE_TAG = OUTPUT_TAG + '/atomic_structure'
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ATOMIC_POSITIONS_TAG = ATOMIC_STRUCTURE_TAG + '/atomic_positions'
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CELL_VECTORS_TAG = ATOMIC_STRUCTURE_TAG + '/cell/a%d'
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TOT_ENERGY_TAG = OUTPUT_TAG + '/total_energy/etot'
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ECUTWFC_TAG = OUTPUT_TAG + '/basis_set/ecutwfc'
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ECUTRHO_TAG = OUTPUT_TAG + '/basis_set/ecutrho'
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DFT_FUNCT_TAG = OUTPUT_TAG + '/dft/functional'
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BAND_STRUCTURE_TAG = OUTPUT_TAG + '/band_structure'
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NBND_TAG = BAND_STRUCTURE_TAG + '/nbnd'
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NKS_TAG = BAND_STRUCTURE_TAG + '/nks'
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NBND_UP_TAG = BAND_STRUCTURE_TAG + '/nbnd_up'
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NBND_DW_TAG = BAND_STRUCTURE_TAG + '/nbnd_dw'
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EFERMI_TAG = BAND_STRUCTURE_TAG + '/fermi_energy'
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HOMO_TAG = BAND_STRUCTURE_TAG + '/highestOccupiedLevel'
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KS_ENERGIES_TAG = BAND_STRUCTURE_TAG + '/ks_energies'
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TOLS = dict()
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TOLS[TOT_ENERGY_TAG] = 5
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TOLS[EFERMI_TAG] = 5
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TOLS[NBND_TAG] = 0
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TOLS[NKS_TAG] = 0
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TOLS[DFT_FUNCT_TAG] = -1 # str
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TOLS[ECUTWFC_TAG] = 2
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TOLS[ECUTRHO_TAG] = 2
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XMLValidation = namedtuple('XMLValidation', ('tag', 'attrib', 'ref_value'))
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# Do not use defaultdict here, since it won't throw KeyError exceptions
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VALIDATION_DICT = dict()
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VALIDATION_DICT['WaterP1_0_scf_0'] = list()
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(TOT_ENERGY_TAG, False, -16.91816749))
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(EFERMI_TAG, False, 0.18547017))
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(NBND_TAG, False, 14))
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(NKS_TAG, False, 8))
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(DFT_FUNCT_TAG, False, 'PBE'))
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(ECUTWFC_TAG, False, 20))
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VALIDATION_DICT['WaterP1_0_scf_0'].append(XMLValidation(ECUTRHO_TAG, False, 100))
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class XMLTester(unittest.TestCase):
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def _assertXML(self, xml_fn, xml_validation):
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tree = ElementTree.parse(xml_fn)
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root = tree.getroot()
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ref = xml_validation.ref_value
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tol = TOLS[xml_validation.tag]
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if tol > 0:
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type_ = float
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assert_funct = lambda val: self.assertAlmostEqual(val, ref, tol)
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elif TOLS[xml_validation.tag] == 0:
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type_ = int
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assert_funct = lambda val: self.assertEqual(val, ref)
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else:
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type_ = str
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assert_funct = lambda val: self.assertEqual(val, ref)
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if xml_validation.attrib:
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val = type_(root.find(xml_validation.tag).attrib[xml_validation.attrib].strip())
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else:
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val = type_(root.find(xml_validation.tag).text.strip())
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assert_funct(val)
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def testFiles(self):
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inp_fn, ext = os.path.basename(sys.argv[1]).split('.')
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xml_fn = os.path.join(inp_fn + '.save', 'data-file-schema.xml')
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for xml_validator in VALIDATION_DICT[inp_fn]:
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self._assertXML(xml_fn, xml_validator)
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if __name__ == '__main__':
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if sys.version_info < (2, 7, 0):
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sys.stderr.write("You need python 2.7 or later to run this program\n")
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sys.exit(1)
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# This is needed to run tests from the command line:
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# https://tellthemuserstories.wordpress.com/2013/01/19/python-unittest-command-line-argument/amp/
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suite = unittest.TestLoader().loadTestsFromTestCase(XMLTester)
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unittest.TextTestRunner().run(suite)
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