Exemple #1
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    def test_qeinput_card_exists(self):
        input       = QEInput(config=fixtures.textMain)
        # If non-standard card is requested, it will not add it!
        card        = input.card("SOME_CARD")
        self.assertFalse(input.cardExists("some_card"))

        card        = input.card("occupations")
        self.assertTrue(input.cardExists("occupations"))
Exemple #2
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    def test_qeinput_card_exists(self):
        input = QEInput(config=fixtures.textMain)
        # If non-standard card is requested, it will not add it!
        card = input.card("SOME_CARD")
        self.assertFalse(input.cardExists("some_card"))

        card = input.card("occupations")
        self.assertTrue(input.cardExists("occupations"))
Exemple #3
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    def test_qeinput_read(self):
        input   = QEInput()
        input.readString(fixtures.textMain) # Load input from string
        
        self.assertEqual(input.config, fixtures.textMain)   # config is set

        nl      = input.namelist("control")
        c       = input.card("atomic_positions")
        self.assertEqual(nl.get("calculation"), "'scf'")
        self.assertEqual(c.line(0), "Ni 0.00 0.00 0.00")

        input.readFile("matdyn.in")
        self.assertEqual(input.filename, "matdyn.in")   # filename is set

        input.readFile("ni.scf.in") # Load input from file

        nl      = input.namelist("control")
        c       = input.card("atomic_positions")
        self.assertEqual(nl.get("calculation"), "'scf'")
        self.assertEqual(c.line(0), "Ni 0.00 0.00 0.00")
Exemple #4
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    def test_qeinput_card(self):
        input   = QEInput()
        c       = Card("atomic_species")
        c.setArg("temp")
        c.addLine("Ni  26.98  Ni.pbe-nd-rrkjus.UPF")
        input.addCard(c)
        c2      = input.card("atomic_positions")
        self.assertEqual(input.toString(), fixtures.assertNewCard)

        input.removeCard("atomic_species")
        self.assertEqual(input.toString(), fixtures.assertNewCard2)
Exemple #5
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    def test_qeinput_read(self):
        input = QEInput()
        input.readString(fixtures.textMain)  # Load input from string

        self.assertEqual(input.config, fixtures.textMain)  # config is set

        nl = input.namelist("control")
        c = input.card("atomic_positions")
        self.assertEqual(nl.get("calculation"), "'scf'")
        self.assertEqual(c.line(0), "Ni 0.00 0.00 0.00")

        input.readFile("matdyn.in")
        self.assertEqual(input.filename, "matdyn.in")  # filename is set

        input.readFile("ni.scf.in")  # Load input from file

        nl = input.namelist("control")
        c = input.card("atomic_positions")
        self.assertEqual(nl.get("calculation"), "'scf'")
        self.assertEqual(c.line(0), "Ni 0.00 0.00 0.00")
Exemple #6
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    def test_qeinput_card(self):
        input = QEInput()
        c = Card("atomic_species")
        c.setArg("temp")
        c.addLine("Ni  26.98  Ni.pbe-nd-rrkjus.UPF")
        input.addCard(c)
        c2 = input.card("atomic_positions")
        self.assertEqual(input.toString(), fixtures.assertNewCard)

        input.removeCard("atomic_species")
        self.assertEqual(input.toString(), fixtures.assertNewCard2)