__author__ = '<NAME> <<EMAIL>>'

# TODO: @computron should be able to load from YAML -computron

ADD_NAMEFILE = True
SCRATCH_DIR = ">>scratch_dir<<"
GAMMA_VASP_CMD = ">>gamma_vasp_cmd<<"
SMALLGAP_KPOINT_MULTIPLY = True
ADD_MODIFY_INCAR = False
STABILITY_CHECK = False
VASP_CMD = ">>vasp_cmd<<"
VDW_KERNEL_DIR = ">>vdw_kernel_dir<<"
DB_FILE = ">>db_file<<"
ADD_WF_METADATA = True

# whether to use only half the kpoint density in
# the initial relaxation of a structure optimization for faster performance
HALF_KPOINTS_FIRST_RELAX = False

# maximum force allowed on atom for successful structure optimization
RELAX_MAX_FORCE = 0.25

# Remove Wavecar after the calculation is finished.
# Only used for SCAN structure optimizations right now.
REMOVE_WAVECAR = False

# this is a three-way toggle on what to do if your job looks OK,
# but is actually unconverged (either electronic or ionic).
# True -> mark job as COMPLETED, but defuse children.
# False --> do nothing, continue with workflow as normal.
# "fizzle" --> throw an error (mark this job as FIZZLED)
DEFUSE_UNSUCCESSFUL = "fizzle"

# maximum number of errors to correct before custodian gives up
CUSTODIAN_MAX_ERRORS = 5

# store data from these files in database if present
STORE_VOLUMETRIC_DATA = ("chgcar", "aeccar0", "aeccar2", "elfcar", "locpot")

# ingest any additional JSON data present into database when parsing VASP directories
# useful for storing duplicate of FW.json
STORE_ADDITIONAL_JSON = False