# coding: utf-8
# Distributed under the terms of the MIT License.
""" This file implements the CastepCalculator class for use
with the compute module.
"""
import os
from matador.calculators.calculator import Calculator
from matador.utils.errors import InputError, CalculationError
VALID_PSPOT_LIBS = [
"C7",
"C8",
"C9",
"C17",
"C18",
"MS",
"HARD",
"QC5",
"NCP",
"NCP18",
"NCP17",
"NCP9",
]
[docs]class CastepCalculator(Calculator):
"""The CASTEP calculator."""
[docs] @staticmethod
def verify_calculation_parameters(calculation_parameters, structure):
errors = []
if "species_pot" not in calculation_parameters:
calculation_parameters["species_pot"] = {"library": "C18"}
if "library" not in calculation_parameters["species_pot"]:
for elem in structure["stoichiometry"]:
if elem[0] not in calculation_parameters["species_pot"]:
msg = "Unable to find pseudopotential specification for species {}".format(
elem[0]
)
errors.append(msg)
elif (
"|" not in calculation_parameters["species_pot"][elem[0]]
and not os.path.isfile(
os.path.expanduser(
calculation_parameters["species_pot"][elem[0]]
)
)
and calculation_parameters["species_pot"][elem[0]]
not in VALID_PSPOT_LIBS
):
msg = (
"Unable to find pseudopotential file/string/library: {}".format(
calculation_parameters["species_pot"][elem[0]]
)
)
errors.append(msg)
if (
"cut_off_energy" not in calculation_parameters
and "basis_precision" not in calculation_parameters
):
msg = "Unable to find cut_off_energy field in param file"
errors.append(msg)
if "xc_functional" not in calculation_parameters:
msg = "Unable to find xc_functional field in param file"
errors.append(msg)
if not any(
[
string in calculation_parameters
for string in ["kpoints_list", "kpoints_mp_grid", "kpoints_mp_spacing"]
]
):
msg = "Unable to find kpoint specifications in cell"
errors.append(msg)
if errors:
raise InputError(". ".join(errors))
[docs] @staticmethod
def verify_simulation_cell(structure):
errors = []
try:
Calculator.verify_simulation_cell(structure)
except CalculationError as exc:
errors.append(str(exc))
# any extra checks here
if errors:
raise CalculationError(". ".join(errors))
[docs] def do_memcheck(self):
return 0