Esempio n. 1
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    def test_static_run_correction(self):
        shutil.copy("OSZICAR.empty", "OSZICAR")
        s1 = Structure.from_file("POSCAR")
        incar = Incar.from_file("INCAR")

        # Test for NSW 0
        incar.update({"NSW": 0})
        incar.write_file("INCAR")
        h = VaspErrorHandler("vasp.out")
        self.assertEqual(h.check(), True)
        d = h.correct()
        self.assertEqual(d["errors"], ["zpotrf"])
        s2 = Structure.from_file("POSCAR")
        self.assertAlmostEqual(s2.volume, s1.volume, 3)
        self.assertEqual(Incar.from_file("INCAR")["ISYM"], 0)

        # Test for ISIF 0-2
        incar.update({"NSW": 99, "ISIF": 2})
        incar.write_file("INCAR")
        h = VaspErrorHandler("vasp.out")
        self.assertEqual(h.check(), True)
        d = h.correct()
        self.assertEqual(d["errors"], ["zpotrf"])
        s2 = Structure.from_file("POSCAR")
        self.assertAlmostEqual(s2.volume, s1.volume, 3)
        self.assertEqual(Incar.from_file("INCAR")["ISYM"], 0)
Esempio n. 2
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 def test_first_step(self):
     shutil.copy("OSZICAR.empty", "OSZICAR")
     s1 = Structure.from_file("POSCAR")
     h = VaspErrorHandler("vasp.out")
     self.assertEqual(h.check(), True)
     d = h.correct()
     self.assertEqual(d["errors"], ["zpotrf"])
     s2 = Structure.from_file("POSCAR")
     self.assertAlmostEqual(s2.volume, s1.volume * 1.2**3, 3)
Esempio n. 3
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 def test_potim_correction(self):
     shutil.copy("OSZICAR.one_step", "OSZICAR")
     s1 = Structure.from_file("POSCAR")
     h = VaspErrorHandler("vasp.out")
     self.assertEqual(h.check(), True)
     d = h.correct()
     self.assertEqual(d["errors"], ["zpotrf"])
     s2 = Structure.from_file("POSCAR")
     self.assertAlmostEqual(s2.volume, s1.volume, 3)
     self.assertAlmostEqual(Incar.from_file("INCAR")["POTIM"], 0.25)
Esempio n. 4
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    def run_task(self, fw_spec):

        wd = os.getcwd()

        try:
            raw_struct = Structure.from_file(wd + "/POSCAR")
            formula = raw_struct.composition.formula
            structure = raw_struct.as_dict()

        except:
            formula = None
            structure = None

        cmd = env_chk(self["pyzfs_cmd"], fw_spec)
        logger.info("Running command: {}".format(cmd))
        return_code = subprocess.call([cmd], shell=True)
        logger.info("Command {} finished running with returncode: {}".format(
            cmd, return_code))

        return FWAction(update_spec={
            "structure": structure,
            "formula": formula,
        })