def test_selective_dynamics(self):
output_filename = os.path.join(test_dir, "vasprun.xml.indirect.gz")
vr = Vasprun(output_filename)
# assert that the max force is above the threshold
max_constrained = np.max(np.linalg.norm(vr.ionic_steps[-1]['forces'],
axis=1))
self.assertTrue(max_constrained > 0.5)
handler = MaxForceErrorHandler(output_filename, max_force_threshold=0.5)
self.assertFalse(handler.check())
def test_selective_dynamics(self):
output_filename = os.path.join(test_dir, "vasprun.xml.indirect.gz")
vr = Vasprun(output_filename)
# assert that the max force is above the threshold
max_constrained = np.max(np.linalg.norm(vr.ionic_steps[-1]['forces'],
axis=1))
self.assertTrue(max_constrained > 0.5)
handler = MaxForceErrorHandler(output_filename, max_force_threshold=0.5)
self.assertFalse(handler.check())
def test_check_correct(self):
#NOTE: the vasprun here has had projected and partial eigenvalues removed
subdir = os.path.join(test_dir, "max_force")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
shutil.copy("POSCAR", "POSCAR.orig")
h = MaxForceErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['MaxForce'])
os.remove(os.path.join(subdir, "error.1.tar.gz"))
incar = Incar.from_file('INCAR')
poscar = Poscar.from_file('POSCAR')
contcar = Poscar.from_file('CONTCAR')
shutil.move("INCAR.orig", "INCAR")
shutil.move("POSCAR.orig", "POSCAR")
self.assertEqual(poscar.structure, contcar.structure)
self.assertAlmostEqual(incar['EDIFFG'], 0.005)
def test_check_correct(self):
#NOTE: the vasprun here has had projected and partial eigenvalues removed
subdir = os.path.join(test_dir, "max_force")
os.chdir(subdir)
shutil.copy("INCAR", "INCAR.orig")
shutil.copy("POSCAR", "POSCAR.orig")
h = MaxForceErrorHandler()
self.assertTrue(h.check())
d = h.correct()
self.assertEqual(d["errors"], ['MaxForce'])
os.remove(os.path.join(subdir, "error.1.tar.gz"))
incar = Incar.from_file('INCAR')
poscar = Poscar.from_file('POSCAR')
contcar = Poscar.from_file('CONTCAR')
shutil.move("INCAR.orig", "INCAR")
shutil.move("POSCAR.orig", "POSCAR")
self.assertEqual(poscar.structure, contcar.structure)
self.assertAlmostEqual(incar['EDIFFG'], 0.005)