from custodian import Custodian
from custodian.vasp.handlers import VaspErrorHandler, AliasingErrorHandler, MeshSymmetryErrorHandler, \
UnconvergedErrorHandler, MaxForceErrorHandler, PotimErrorHandler, FrozenJobErrorHandler, \
NonConvergingErrorHandler, PositiveEnergyErrorHandler, WalltimeHandler
from custodian.vasp.jobs import VaspJob
from custodian.vasp.validators import VasprunXMLValidator
from fireworks import explicit_serialize, FireTaskBase
from matmethods.utils.utils import env_chk, get_logger
__author__ = 'Anubhav Jain <*****@*****.**>'
__credits__ = 'Shyue Ping Ong <ong.sp>'
logger = get_logger(__name__)
@explicit_serialize
class RunVaspDirect(FireTaskBase):
"""
Run VASP directly (no custodian).
Required params:
vasp_cmd (str): the name of the full executable for running VASP.
Supports env_chk.
"""
required_params = ["vasp_cmd"]
def run_task(self, fw_spec):
"""
This module defines the workflow to compute the Raman susceptibility tensor.
"""
from fireworks import Firework, Workflow
from matmethods.utils.utils import get_logger
from matmethods.vasp.fireworks.core import OptimizeFW, LepsFW
from matmethods.vasp.firetasks.parse_outputs import RamanSusceptibilityTensorToDbTask
from pymatgen.io.vasp.sets import MPRelaxSet
__author__ = 'Kiran Mathew'
__email__ = '*****@*****.**'
logger = get_logger(__name__)
def get_wf_raman_spectra(structure,
modes=None,
step_size=0.005,
vasp_cmd="vasp",
db_file=None):
"""
Raman susceptibility tensor workflow:
Calculation of phonon normal modes followed by the computation of dielectric tensor for
structures displaced along the normal modes. Finally the dielectric tensors corresponding
to each mode are used to compute the Raman susceptibility tensor using finite difference(
central difference scheme).
Args: