Source code for pysisyphus.calculators.MultiCalc

import sys
import time

from pysisyphus.calculators.Calculator import Calculator
from pysisyphus.calculators import ORCA, ORCA5, Turbomole, XTB

    "orca": ORCA.ORCA,
    "orca5": ORCA5.ORCA5,
    "turbomole": Turbomole.Turbomole,
    "xtb": XTB.XTB,

    from pysisyphus.calculators import PySCF

    CALC_CLASSES["pyscf"] = PySCF.PySCF
except ModuleNotFoundError:

[docs] def calcs_from_dict(calc_dict, base_name, calc_number, charge, mult, pal, mem): keys_calcs = {} calc_kwargs_ = { "calc_number": calc_number, "charge": charge, "mult": mult, "pal": pal, "mem": mem, } # Try to distinguish the calculators according to their base_name. If no # base_name is given we rely on the calc_number. base_name = base_name if base_name != "" else f"{calc_number:03d}" for i, (key, kwargs) in enumerate(calc_dict.items()): calc_kwargs = calc_kwargs_.copy() calc_kwargs["base_name"] = f"{base_name}_{key}" # Don't modify original dict kwargs = kwargs.copy() type_ = kwargs.pop("type") calc_kwargs.update(**kwargs) calc_cls = CALC_CLASSES[type_] keys_calcs[key] = calc_cls(**calc_kwargs) return keys_calcs
[docs] class MultiCalc(Calculator): def __init__(self, calcs, **kwargs): super().__init__(**kwargs) self.do_hess = { key: calc_dict.pop("do_hess", False) for key, calc_dict in calcs.items() } self.keys_calcs = calcs_from_dict( calcs, self.base_name, self.calc_number, self.charge, self.mult, self.pal, self.mem, ) max_len = max([len(key) for key in self.keys_calcs.keys()]) self.max_fmt = f" >{max_len+2}"
[docs] def run_calculation(self, atoms, coords, **prepare_kwargs): all_results = {} for name, calc in self.keys_calcs.items(): if self.do_hess[name]: run_func = calc.get_hessian else: run_func = calc.run_calculation key = f"{self.base_name}_{name}" print(f"Running {name:{self.max_fmt}} ... ", end="") try: start = time.time() results = run_func(atoms, coords, **prepare_kwargs) end = time.time() duration = end - start print(f"took {duration:.0f} s.") except Exception as err: print("\nCalculation failed!") print(err) sys.stdout.flush() all_results[key] = results return all_results