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"], [])
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)
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'}])
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")
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"], [])
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")
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)
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'}])
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"}}}])
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)
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)
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)
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'
}])
clean_dir()
shutil.move("INCAR.orig", "INCAR")
os.chdir(test_dir)
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)
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)
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)
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)
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)
def test_check_correct(self):
h = VaspErrorHandler("vasp.teterror")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['tet'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'ISMEAR': 0}},
'dict': 'INCAR'}])
h = VaspErrorHandler("vasp.sgrcon")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['rot_matrix'])
self.assertEqual(set([a["dict"] for a in d["actions"]]),
{"KPOINTS"})
h = VaspErrorHandler("vasp.real_optlay")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'LREAL': False}},
'dict': 'INCAR'}])
subdir = os.path.join(test_dir, "large_cell_real_optlay")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
h = VaspErrorHandler()
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["LREAL"], True)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["LREAL"], False)
shutil.copy("INCAR.orig", "INCAR")
os.remove("INCAR.orig")
os.remove("error.1.tar.gz")
os.remove("error.2.tar.gz")
os.chdir(test_dir)
def test_check_correct(self):
h = VaspErrorHandler("vasp.teterror")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['tet'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'ISMEAR': 0}},
'dict': 'INCAR'}])
h = VaspErrorHandler("vasp.sgrcon")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['rot_matrix'])
self.assertEqual(set([a["dict"] for a in d["actions"]]),
{"KPOINTS"})
h = VaspErrorHandler("vasp.real_optlay")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'LREAL': False}},
'dict': 'INCAR'}])
subdir = os.path.join(test_dir, "large_cell_real_optlay")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
h = VaspErrorHandler()
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["LREAL"], True)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["LREAL"], False)
shutil.copy("INCAR.orig", "INCAR")
os.remove("INCAR.orig")
os.remove("error.1.tar.gz")
os.remove("error.2.tar.gz")
os.chdir(test_dir)
def test_check_correct(self):
h = VaspErrorHandler("vasp.teterror")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['tet'])
self.assertEqual(d["actions"], [{
'action': {
'_set': {
'ISMEAR': 0
}
},
'dict': 'INCAR'
}])
h = VaspErrorHandler("vasp.sgrcon")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['rot_matrix'])
self.assertEqual(set([a["dict"] for a in d["actions"]]), {"KPOINTS"})
h = VaspErrorHandler("vasp.real_optlay")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
self.assertEqual(d["actions"], [{
'action': {
'_set': {
'LREAL': False
}
},
'dict': 'INCAR'
}])
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"], [])
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"], [])
def test_gradient_not_orthogonal(self):
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertIn("grad_not_orth", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Fast")
shutil.copy("INCAR.gga_all", "INCAR")
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "All")
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertIn("grad_not_orth", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Normal")
shutil.copy("INCAR.hybrid_normal", "INCAR")
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Normal")
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertIn("grad_not_orth", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Normal")
shutil.copy("INCAR.hybrid_all", "INCAR")
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "All")
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertIn("grad_not_orth", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "All")
shutil.copy("INCAR.metagga_all", "INCAR")
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "All")
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertIn("grad_not_orth", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "All")
shutil.copy("INCAR.metagga_fast", "INCAR")
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Fast")
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertIn("grad_not_orth", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Fast")
def test_check_correct(self):
h = VaspErrorHandler("vasp.teterror")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["tet"])
self.assertEqual(
d["actions"],
[{
"action": {
"_set": {
"ISMEAR": 0,
"SIGMA": 0.05
}
},
"dict": "INCAR"
}],
)
h = VaspErrorHandler("vasp.teterror",
errors_subset_to_catch=["eddrmm"])
self.assertFalse(h.check())
h = VaspErrorHandler("vasp.sgrcon")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["rot_matrix"])
self.assertEqual({a["dict"] for a in d["actions"]}, {"KPOINTS"})
h = VaspErrorHandler("vasp.real_optlay")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["real_optlay"])
self.assertEqual(d["actions"], [{
"action": {
"_set": {
"LREAL": False
}
},
"dict": "INCAR"
}])
def test_check_correct(self):
h = VaspErrorHandler("vasp.teterror")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['tet'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'ISMEAR': 0}},
'dict': 'INCAR'}])
h = VaspErrorHandler("vasp.classrotmat")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['rot_matrix'])
self.assertEqual(set([a["dict"] for a in d["actions"]]),
set(["POSCAR", "INCAR"]))
h = VaspErrorHandler("vasp.real_optlay")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ['real_optlay'])
self.assertEqual(d["actions"],
[{'action': {'_set': {'LREAL': False}},
'dict': 'INCAR'}])
def test_brions(self):
shutil.copy("INCAR.ibrion", "INCAR")
h = VaspErrorHandler("vasp.brions")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["brions"])
i = Incar.from_file("INCAR")
self.assertEqual(i["IBRION"], 1)
self.assertAlmostEqual(i["POTIM"], 1.5)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["brions"])
i = Incar.from_file("INCAR")
self.assertEqual(i["IBRION"], 2)
self.assertAlmostEqual(i["POTIM"], 1.4)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["brions"])
i = Incar.from_file("INCAR")
self.assertEqual(i["IBRION"], 2)
self.assertAlmostEqual(i["POTIM"], 1.5)
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)
def test_zbrent(self):
h = VaspErrorHandler("vasp.zbrent")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["zbrent"])
i = Incar.from_file("INCAR")
self.assertEqual(i["IBRION"], 1)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["zbrent"])
i = Incar.from_file("INCAR")
self.assertEqual(i["EDIFF"], 1e-6)
self.assertEqual(i["NELMIN"], 6)
shutil.copy("INCAR.orig", "INCAR")
h = VaspErrorHandler("vasp.zbrent")
h.vtst_fixes = True
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["zbrent"])
i = Incar.from_file("INCAR")
self.assertEqual(i["IBRION"], 1)
self.assertEqual(i["EDIFF"], 0.0004)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["zbrent"])
i = Incar.from_file("INCAR")
self.assertEqual(i["EDIFF"], 1e-6)
self.assertEqual(i["NELMIN"], 6)
self.assertEqual(i["IBRION"], 3)
self.assertEqual(i["IOPT"], 7)
self.assertEqual(i["POTIM"], 0)
shutil.copy("INCAR.ediff", "INCAR")
h = VaspErrorHandler("vasp.zbrent")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["zbrent"])
i = Incar.from_file("INCAR")
self.assertEqual(i["IBRION"], 1)
self.assertEqual(i["EDIFF"], 1e-6)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["zbrent"])
i = Incar.from_file("INCAR")
self.assertEqual(i["EDIFF"], 1e-7)
self.assertEqual(i["NELMIN"], 6)
def test_posmap(self):
h = VaspErrorHandler("vasp.posmap")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["posmap"])
i = Incar.from_file("INCAR")
self.assertEqual(i["SYMPREC"], 1e-6)
def test_edddav(self):
h = VaspErrorHandler("vasp.edddav")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["edddav"])
self.assertFalse(os.path.exists("CHGCAR"))
def test_gradient_not_orthogonal(self):
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["grad_not_orth"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ISMEAR"], 0)
def test_nicht_konv(self):
h = VaspErrorHandler("vasp.nicht_konvergent")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["nicht_konv"])
i = Incar.from_file("INCAR")
self.assertEqual(i["LREAL"], False)
def test_posmap(self):
h = VaspErrorHandler("vasp.posmap")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["posmap"])
i = Incar.from_file("INCAR")
self.assertEqual(i["SYMPREC"], 1e-6)
def test_algo_tet(self):
h = VaspErrorHandler("vasp.algo_tet")
self.assertEqual(h.check(), True)
self.assertIn("algo_tet", h.correct()["errors"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ISMEAR"], 0)
def test_pssyevx(self):
h = VaspErrorHandler("vasp.pssyevx")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["pssyevx"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Normal")
def test_symprec_noise(self):
h = VaspErrorHandler("vasp.symprec_noise")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["symprec_noise"])
i = Incar.from_file("INCAR")
self.assertEqual(i["SYMPREC"], 1e-6)
def test_pssyevx(self):
h = VaspErrorHandler("vasp.pssyevx")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["pssyevx"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ALGO"], "Normal")
def test_edddav(self):
h = VaspErrorHandler("vasp.edddav")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["edddav"])
self.assertFalse(os.path.exists("CHGCAR"))
def test_check_correct(self):
h = VaspErrorHandler("vasp.teterror")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["tet"])
self.assertEqual(
d["actions"],
[{
"action": {
"_set": {
"ISMEAR": 0,
"SIGMA": 0.05
}
},
"dict": "INCAR"
}],
)
h = VaspErrorHandler("vasp.teterror",
errors_subset_to_catch=["eddrmm"])
self.assertFalse(h.check())
h = VaspErrorHandler("vasp.sgrcon")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["rot_matrix"])
self.assertEqual(set([a["dict"] for a in d["actions"]]), {"KPOINTS"})
h = VaspErrorHandler("vasp.real_optlay")
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["real_optlay"])
self.assertEqual(d["actions"], [{
"action": {
"_set": {
"LREAL": False
}
},
"dict": "INCAR"
}])
subdir = os.path.join(test_dir, "large_cell_real_optlay")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
h = VaspErrorHandler()
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["real_optlay"])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["LREAL"], True)
h.check()
d = h.correct()
self.assertEqual(d["errors"], ["real_optlay"])
vi = VaspInput.from_directory(".")
self.assertEqual(vi["INCAR"]["LREAL"], False)
shutil.copy("INCAR.orig", "INCAR")
os.remove("INCAR.orig")
os.remove("error.1.tar.gz")
os.remove("error.2.tar.gz")
os.chdir(test_dir)
def test_rot_matrix_vasp6(self):
h = VaspErrorHandler("vasp6.sgrcon")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["rot_matrix"])
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)
def test_gradient_not_orthogonal(self):
h = VaspErrorHandler("vasp.gradient_not_orthogonal")
self.assertEqual(h.check(), True)
self.assertEqual(h.correct()["errors"], ["grad_not_orth"])
i = Incar.from_file("INCAR")
self.assertEqual(i["ISMEAR"], 0)
'garden/dev', 'garden')
try:
os.chdir(launch_dir)
except:
print ' |===> could not find launch directory in usual locations'
lpdb.rerun_fw(fw['fw_id'])
print ' |===> marked for RERUN'
counter['LOCATION_NOT_FOUND'] += 1
continue
print ' |===>', launch_dir
vaspout = os.path.join(launch_dir, "vasp.out")
if not os.path.exists(vaspout):
vaspout = os.path.join(launch_dir, "vasp.out.gz")
try:
h = VaspErrorHandler(vaspout)
h.check()
d = h.correct()
except:
counter['GGA_static_Handler_Error'] += 1
if d['errors']:
for err in d['errors']:
counter['GGA_static_' + err] += 1
if 'brmix' in d['errors']:
#lpdb.rerun_fw(fw['fw_id'])
print ' |===> BRMIX error -> marked for RERUN with alternative strategy'
else:
print ' |===> no vasp error indicated -> TODO'
counter['GGA_STATIC_NO_VASP_ERROR'] += 1
os.chdir(cwd)
else:
workflow = lpdb.workflows.find_one(
launch_dir = launch_dir.replace('garden/dev', 'garden')
try:
os.chdir(launch_dir)
except:
print ' |===> could not find launch directory in usual locations'
lpdb.rerun_fw(fw['fw_id'])
print ' |===> marked for RERUN'
counter['LOCATION_NOT_FOUND'] += 1
continue
print ' |===>', launch_dir
vaspout = os.path.join(launch_dir, "vasp.out")
if not os.path.exists(vaspout):
vaspout = os.path.join(launch_dir, "vasp.out.gz")
try:
h = VaspErrorHandler(vaspout)
h.check()
d = h.correct()
except:
counter['GGA_static_Handler_Error'] += 1
if d['errors']:
for err in d['errors']:
counter['GGA_static_' + err] += 1
if 'brmix' in d['errors']:
#lpdb.rerun_fw(fw['fw_id'])
print ' |===> BRMIX error -> marked for RERUN with alternative strategy'
else:
print ' |===> no vasp error indicated -> TODO'
counter['GGA_STATIC_NO_VASP_ERROR'] += 1
os.chdir(cwd)
else:
workflow = lpdb.workflows.find_one(
