本文整理汇总了Python中custodian.vasp.handlers.VaspErrorHandler类的典型用法代码示例。如果您正苦于以下问题：Python VaspErrorHandler类的具体用法？Python VaspErrorHandler怎么用？Python VaspErrorHandler使用的例子？那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。
在下文中一共展示了VaspErrorHandler类的15个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_nicht_konv
def test_nicht_konv(self):
h = VaspErrorHandler("vasp.nicht_konvergent")
h.natoms_large_cell = 5
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["nicht_konv"])
i = Incar.from_file("INCAR")
self.assertEqual(i["LREAL"], True)示例2: test_brmix
def test_brmix(self):
h = VaspErrorHandler("vasp.brmix")
self.assertEqual(h.check(), True)
# The first (no good OUTCAR) correction, check IMIX
d = h.correct()
self.assertEqual(d["errors"], ['brmix'])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["IMIX"], 1)
self.assertTrue(os.path.exists("CHGCAR"))
# The next correction check Gamma and evenize
h.correct()
vi = VaspInput.from_directory(".")
self.assertFalse("IMIX" in vi["INCAR"])
self.assertTrue(os.path.exists("CHGCAR"))
if vi["KPOINTS"].style == Kpoints.supported_modes.Gamma and vi["KPOINTS"].num_kpts < 1:
all_kpts_even = all([
bool(n % 2 == 0) for n in vi["KPOINTS"].kpts[0]
])
self.assertFalse(all_kpts_even)
# The next correction check ISYM and no CHGCAR
h.correct()
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["ISYM"], 0)
self.assertFalse(os.path.exists("CHGCAR"))
shutil.copy("INCAR.nelect", "INCAR")
h = VaspErrorHandler("vasp.brmix")
self.assertEqual(h.check(), False)
d = h.correct()
self.assertEqual(d["errors"], [])示例3: test_dentet
def test_dentet(self):
h = VaspErrorHandler("vasp.dentet")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['dentet'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'ISMEAR': 0}},
'dict': 'INCAR'}])示例4: test_eddrmm
def test_eddrmm(self):
h = VaspErrorHandler("vasp.eddrmm")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["eddrmm"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Normal")
self.assertEqual(h.correct()["errors"], ["eddrmm"])
i = Incar.from_file("INCAR")
self.assertEqual(i["POTIM"], 0.25)示例5: test_rhosyg
def test_rhosyg(self):
h = VaspErrorHandler("vasp.rhosyg")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["rhosyg"])
i = Incar.from_file("INCAR")
self.assertEqual(i["SYMPREC"], 1e-4)
self.assertEqual(h.correct()["errors"], ["rhosyg"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ISYM"], 0)示例6: test_first_step
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)示例7: test_potim_correction
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)示例8: test_too_few_bands
def test_too_few_bands(self):
os.chdir(os.path.join(test_dir, "too_few_bands"))
shutil.copy("INCAR", "INCAR.orig")
h = VaspErrorHandler("vasp.too_few_bands")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['too_few_bands'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'NBANDS': 501}},
'dict': 'INCAR'}])
os.remove("error.1.tar.gz")
shutil.move("INCAR.orig", "INCAR")示例9: test_rot_matrix
def test_rot_matrix(self):
if "PMG_VASP_PSP_DIR" not in os.environ:
os.environ["PMG_VASP_PSP_DIR"] = test_dir
subdir = os.path.join(test_dir, "poscar_error")
os.chdir(subdir)
shutil.copy("KPOINTS", "KPOINTS.orig")
h = VaspErrorHandler()
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["rot_matrix"])
os.remove(os.path.join(subdir, "error.1.tar.gz"))
shutil.copy("KPOINTS.orig", "KPOINTS")
os.remove("KPOINTS.orig")示例10: test_aliasing
def test_aliasing(self):
os.chdir(os.path.join(test_dir, "aliasing"))
shutil.copy("INCAR", "INCAR.orig")
h = VaspErrorHandler("vasp.aliasing")
h.check()
d = h.correct()
shutil.move("INCAR.orig", "INCAR")
clean_dir()
os.chdir(test_dir)
self.assertEqual(d["errors"], ['aliasing'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'NGX': 34}},
'dict': 'INCAR'}, {"file": "CHGCAR",
"action": {"_file_delete": {'mode': "actual"}}},
{"file": "WAVECAR",
"action": {"_file_delete": {'mode': "actual"}}}])示例11: test_static_run_correction
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)示例12: test_brmix
def test_brmix(self):
h = VaspErrorHandler("vasp.brmix")
self.assertEqual(h.check(), True)
d = h.correct()
self.assertEqual(d["errors"], ['brmix'])
self.assertFalse(os.path.exists("CHGCAR"))
shutil.copy("INCAR.nelect", "INCAR")
h = VaspErrorHandler("vasp.brmix")
self.assertEqual(h.check(), False)
d = h.correct()
self.assertEqual(d["errors"], [])示例13: test_subspace
def test_subspace(self):
h = VaspErrorHandler("vasp.subspace")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['subspacematrix'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'LREAL': False}},
'dict': 'INCAR'}])
# 2nd error should set PREC to accurate.
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['subspacematrix'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'PREC': 'Accurate'}},
'dict': 'INCAR'}])示例14: test_brmix
def test_brmix(self):
h = VaspErrorHandler("vasp.brmix")
self.assertEqual(h.check(), True)
d = h.correct()
self.assertEqual(d["errors"], ['brmix'])
vi = VaspInput.from_directory(".")
chgcar_exists = os.path.exists("CHGCAR")
if h.error_count['brmix'] > 1:
self.assertFalse(chgcar_exists)
else:
self.assertTrue(chgcar_exists)
if vi["KPOINTS"].style == Kpoints.supported_modes.Gamma and vi["KPOINTS"].num_kpts < 1:
all_kpts_even = all([
bool(n % 2 == 0) for n in vi["KPOINTS"].kpts[0]
])
self.assertFalse(all_kpts_even)
shutil.copy("INCAR.nelect", "INCAR")
h = VaspErrorHandler("vasp.brmix")
self.assertEqual(h.check(), False)
d = h.correct()
self.assertEqual(d["errors"], [])示例15: test_point_group
def test_point_group(self):
h = VaspErrorHandler("vasp.point_group")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["point_group"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ISYM"], 0)