def test_check_correct_electronic_repeat(self):
shutil.copy("vasprun.xml.electronic2", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d, {"errors": ["Unconverged"], "actions": None})
os.remove("vasprun.xml")
def test_check_correct_ionic(self):
shutil.copy("vasprun.xml.ionic", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['Unconverged'])
os.remove("vasprun.xml")
def test_check_correct_ionic(self):
shutil.copy("vasprun.xml.ionic", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['Unconverged'])
os.remove("vasprun.xml")
def test_check_correct_electronic_repeat(self):
shutil.copy("vasprun.xml.electronic2", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d, {"errors": ["Unconverged"], "actions": None})
os.remove("vasprun.xml")
def test_check_correct_electronic_repeat(self):
shutil.copy("vasprun.xml.electronic2", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d, {'actions': [{'action': {'_set': {'ALGO': 'All'}}, 'dict': 'INCAR'}],
'errors': ['Unconverged']})
os.remove("vasprun.xml")
def test_check_correct_scan(self):
shutil.copy("vasprun.xml.scan", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['Unconverged'])
self.assertIn({"dict": "INCAR",
"action": {"_set": {"ALGO": "All"}}},d["actions"])
os.remove("vasprun.xml")
def test_check_correct_scan(self):
shutil.copy("vasprun.xml.scan", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['Unconverged'])
self.assertIn({"dict": "INCAR",
"action": {"_set": {"ALGO": "All"}}},d["actions"])
os.remove("vasprun.xml")
def test_check_correct(self):
subdir = os.path.join(test_dir, "unconverged")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
shutil.copy("KPOINTS", "KPOINTS.orig")
shutil.copy("POSCAR", "POSCAR.orig")
shutil.copy("CONTCAR", "CONTCAR.orig")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['Unconverged'])
os.remove(os.path.join(subdir, "error.1.tar.gz"))
shutil.move("INCAR.orig", "INCAR")
shutil.move("KPOINTS.orig", "KPOINTS")
shutil.move("POSCAR.orig", "POSCAR")
shutil.move("CONTCAR.orig", "CONTCAR")
def test_check_correct_electronic_repeat(self):
shutil.copy("vasprun.xml.electronic2", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(
d,
{
"actions": [{
"action": {
"_set": {
"ALGO": "All"
}
},
"dict": "INCAR"
}],
"errors": ["Unconverged"],
},
)
os.remove("vasprun.xml")
def test_check_correct(self):
subdir = os.path.join(test_dir, "unconverged")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
shutil.copy("KPOINTS", "KPOINTS.orig")
shutil.copy("POSCAR", "POSCAR.orig")
shutil.copy("CONTCAR", "CONTCAR.orig")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['Unconverged'])
os.remove(os.path.join(subdir, "error.1.tar.gz"))
shutil.move("INCAR.orig", "INCAR")
shutil.move("KPOINTS.orig", "KPOINTS")
shutil.move("POSCAR.orig", "POSCAR")
shutil.move("CONTCAR.orig", "CONTCAR")
def test_check_correct_electronic(self):
shutil.copy("vasprun.xml.electronic", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ["Unconverged"])
self.assertEqual(
d,
{
"actions": [{
"action": {
"_set": {
"ALGO": "Normal"
}
},
"dict": "INCAR"
}],
"errors": ["Unconverged"],
},
)
shutil.copy("vasprun.xml.electronic_veryfast", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ["Unconverged"])
self.assertEqual(
d,
{
"actions": [{
"action": {
"_set": {
"ALGO": "Fast"
}
},
"dict": "INCAR"
}],
"errors": ["Unconverged"],
},
)
shutil.copy("vasprun.xml.electronic_normal", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ["Unconverged"])
self.assertEqual(
d,
{
"actions": [{
"action": {
"_set": {
"ALGO": "All"
}
},
"dict": "INCAR"
}],
"errors": ["Unconverged"],
},
)
shutil.copy("vasprun.xml.electronic_metagga_fast", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ["Unconverged"])
self.assertEqual(
d,
{
"actions": [{
"action": {
"_set": {
"ALGO": "All"
}
},
"dict": "INCAR"
}],
"errors": ["Unconverged"],
},
)
shutil.copy("vasprun.xml.electronic_hybrid_fast", "vasprun.xml")
h = UnconvergedErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ["Unconverged"])
self.assertEqual(
d,
{
"actions": [{
"action": {
"_set": {
"ALGO": "All"
}
},
"dict": "INCAR"
}],
"errors": ["Unconverged"],
},
)
os.remove("vasprun.xml")
def run_task(self, fw_spec):
ueh = UnconvergedErrorHandler()
custodian_out = ueh.correct()
return FWAction(stored_data={'error_list': custodian_out['errors']})
