本文整理汇总了Python中pymatgen.io.vasp.outputs.Vasprun.get_computed_entry方法的典型用法代码示例。如果您正苦于以下问题：Python Vasprun.get_computed_entry方法的具体用法？Python Vasprun.get_computed_entry怎么用？Python Vasprun.get_computed_entry使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类pymatgen.io.vasp.outputs.Vasprun的用法示例。
在下文中一共展示了Vasprun.get_computed_entry方法的3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: assimilate
# 需要导入模块: from pymatgen.io.vasp.outputs import Vasprun [as 别名]
# 或者: from pymatgen.io.vasp.outputs.Vasprun import get_computed_entry [as 别名]
def assimilate(self, path):
files = os.listdir(path)
if "relax1" in files and "relax2" in files:
filepath = glob.glob(os.path.join(path, "relax2",
"vasprun.xml*"))[0]
else:
vasprun_files = glob.glob(os.path.join(path, "vasprun.xml*"))
filepath = None
if len(vasprun_files) == 1:
filepath = vasprun_files[0]
elif len(vasprun_files) > 1:
# Since multiple files are ambiguous, we will always read
# the one that it the last one alphabetically.
filepath = sorted(vasprun_files)[-1]
warnings.warn("%d vasprun.xml.* found. %s is being parsed." %
(len(vasprun_files), filepath))
try:
vasprun = Vasprun(filepath)
except Exception as ex:
logger.debug("error in {}: {}".format(filepath, ex))
return None
entry = vasprun.get_computed_entry(self._inc_structure,
parameters=self._parameters,
data=self._data)
# entry.parameters["history"] = _get_transformation_history(path)
return entry示例2: assimilate
# 需要导入模块: from pymatgen.io.vasp.outputs import Vasprun [as 别名]
# 或者: from pymatgen.io.vasp.outputs.Vasprun import get_computed_entry [as 别名]
def assimilate(self, path):
files = os.listdir(path)
if "relax1" in files and "relax2" in files:
filepath = glob.glob(os.path.join(path, "relax2",
"vasprun.xml*"))[0]
else:
vasprun_files = glob.glob(os.path.join(path, "vasprun.xml*"))
filepath = None
if len(vasprun_files) == 1:
filepath = vasprun_files[0]
elif len(vasprun_files) > 1:
"""
This is a bit confusing, since there maybe be multi-steps. By
default, assimilate will try to find a file simply named
vasprun.xml, vasprun.xml.bz2, or vasprun.xml.gz. Failing which
it will try to get a relax2 from an aflow style run if
possible. Or else, a randomly chosen file containing
vasprun.xml is chosen.
"""
for fname in vasprun_files:
if os.path.basename(fname) in ["vasprun.xml",
"vasprun.xml.gz",
"vasprun.xml.bz2"]:
filepath = fname
break
if re.search("relax2", fname):
filepath = fname
break
filepath = fname
try:
vasprun = Vasprun(filepath)
except Exception as ex:
logger.debug("error in {}: {}".format(filepath, ex))
return None
entry = vasprun.get_computed_entry(self._inc_structure,
parameters=self._parameters,
data=self._data)
entry.parameters["history"] = _get_transformation_history(path)
return entry示例3: test_properties
# 需要导入模块: from pymatgen.io.vasp.outputs import Vasprun [as 别名]
# 或者: from pymatgen.io.vasp.outputs.Vasprun import get_computed_entry [as 别名]
#.........这里部分代码省略.........
self.assertIsNotNone(orbitaldos, "Partial Dos cannot be read")
# test skipping ionic steps.
vasprun_skip = Vasprun(filepath, 3, parse_potcar_file=False)
self.assertEqual(vasprun_skip.nionic_steps, 29)
self.assertEqual(len(vasprun_skip.ionic_steps),
int(vasprun.nionic_steps / 3) + 1)
self.assertEqual(len(vasprun_skip.ionic_steps),
len(vasprun_skip.structures))
self.assertEqual(len(vasprun_skip.ionic_steps),
int(vasprun.nionic_steps / 3) + 1)
# Check that nionic_steps is preserved no matter what.
self.assertEqual(vasprun_skip.nionic_steps,
vasprun.nionic_steps)
self.assertNotAlmostEqual(vasprun_skip.final_energy,
vasprun.final_energy)
# Test with ionic_step_offset
vasprun_offset = Vasprun(filepath, 3, 6, parse_potcar_file=False)
self.assertEqual(len(vasprun_offset.ionic_steps),
int(len(vasprun.ionic_steps) / 3) - 1)
self.assertEqual(vasprun_offset.structures[0],
vasprun_skip.structures[2])
self.assertTrue(vasprun_ggau.is_hubbard)
self.assertEqual(vasprun_ggau.hubbards["Fe"], 4.3)
self.assertAlmostEqual(vasprun_ggau.projected_eigenvalues[Spin.up][
0][0][96][0], 0.0032)
d = vasprun_ggau.as_dict()
self.assertEqual(d["elements"], ["Fe", "Li", "O", "P"])
self.assertEqual(d["nelements"], 4)
filepath = os.path.join(test_dir, 'vasprun.xml.unconverged')
with warnings.catch_warnings(record=True) as w:
# Cause all warnings to always be triggered.
warnings.simplefilter("always")
# Trigger a warning.
vasprun_unconverged = Vasprun(filepath, parse_potcar_file=False)
# Verify some things
self.assertEqual(len(w), 1)
self.assertTrue(issubclass(w[-1].category,
UnconvergedVASPWarning))
self.assertTrue(vasprun_unconverged.converged_ionic)
self.assertFalse(vasprun_unconverged.converged_electronic)
self.assertFalse(vasprun_unconverged.converged)
filepath = os.path.join(test_dir, 'vasprun.xml.dfpt')
vasprun_dfpt = Vasprun(filepath, parse_potcar_file=False)
self.assertAlmostEqual(vasprun_dfpt.epsilon_static[0][0], 3.26105533)
self.assertAlmostEqual(vasprun_dfpt.epsilon_static[0][1], -0.00459066)
self.assertAlmostEqual(vasprun_dfpt.epsilon_static[2][2], 3.24330517)
self.assertAlmostEqual(vasprun_dfpt.epsilon_static_wolfe[0][0], 3.33402531)
self.assertAlmostEqual(vasprun_dfpt.epsilon_static_wolfe[0][1], -0.00559998)
self.assertAlmostEqual(vasprun_dfpt.epsilon_static_wolfe[2][2], 3.31237357)
self.assertTrue(vasprun_dfpt.converged)
entry = vasprun_dfpt.get_computed_entry()
entry = MaterialsProjectCompatibility(check_potcar_hash=False).process_entry(entry)
self.assertAlmostEqual(entry.uncorrected_energy + entry.correction,
entry.energy)
filepath = os.path.join(test_dir, 'vasprun.xml.dfpt.ionic')
vasprun_dfpt_ionic = Vasprun(filepath, parse_potcar_file=False)
self.assertAlmostEqual(vasprun_dfpt_ionic.epsilon_ionic[0][0], 515.73485838)
self.assertAlmostEqual(vasprun_dfpt_ionic.epsilon_ionic[0][1], -0.00263523)
self.assertAlmostEqual(vasprun_dfpt_ionic.epsilon_ionic[2][2], 19.02110169)
filepath = os.path.join(test_dir, 'vasprun.xml.dfpt.unconverged')
vasprun_dfpt_unconv = Vasprun(filepath, parse_potcar_file=False)
self.assertFalse(vasprun_dfpt_unconv.converged_electronic)
self.assertTrue(vasprun_dfpt_unconv.converged_ionic)
self.assertFalse(vasprun_dfpt_unconv.converged)
vasprun_uniform = Vasprun(os.path.join(test_dir, "vasprun.xml.uniform"),
parse_potcar_file=False)
self.assertEqual(vasprun_uniform.kpoints.style,
Kpoints.supported_modes.Reciprocal)
vasprun_no_pdos = Vasprun(os.path.join(test_dir, "Li_no_projected.xml"),
parse_potcar_file=False)
self.assertIsNotNone(vasprun_no_pdos.complete_dos)
self.assertFalse(vasprun_no_pdos.dos_has_errors)
vasprun_diel = Vasprun(os.path.join(test_dir, "vasprun.xml.dielectric"),
parse_potcar_file=False)
self.assertAlmostEqual(0.4294,vasprun_diel.dielectric[0][10])
self.assertAlmostEqual(19.941,vasprun_diel.dielectric[1][51][0])
self.assertAlmostEqual(19.941,vasprun_diel.dielectric[1][51][1])
self.assertAlmostEqual(19.941,vasprun_diel.dielectric[1][51][2])
self.assertAlmostEqual(0.0,vasprun_diel.dielectric[1][51][3])
self.assertAlmostEqual(34.186,vasprun_diel.dielectric[2][85][0])
self.assertAlmostEqual(34.186,vasprun_diel.dielectric[2][85][1])
self.assertAlmostEqual(34.186,vasprun_diel.dielectric[2][85][2])
self.assertAlmostEqual(0.0,vasprun_diel.dielectric[2][85][3])
v = Vasprun(os.path.join(test_dir, "vasprun.xml.indirect.gz"))
(gap, cbm, vbm, direct) = v.eigenvalue_band_properties
self.assertFalse(direct)