import unittest import os from cp2kparser.implementation.autoparser import get_parser from cp2kparser.generics.util import * # import logging # logging.basicConfig(level=logging.DEBUG) #=============================================================================== class TestFunctionals(unittest.TestCase): def getxc(self, folder, result): path = os.path.join(os.path.dirname(os.path.realpath(__file__)), "functionals", folder) parser = get_parser(path) xc = parser.get_quantity("XC_functional") self.assertEqual(xc, result) def test_pade(self): self.getxc("pade", "LDA_XC_TETER93") def test_lda(self): self.getxc("lda", "LDA_XC_TETER93") def test_becke88(self): self.getxc("becke88", "GGA_X_B88") def test_blyp(self): self.getxc("blyp", "GGA_C_LYP_GGA_X_B88") if __name__ == '__main__': unittest.main()