15077298886


import numpy as np
import numpy.typing as npt

from dfttoolkit.output import AimsOutput


class BenchmarkAims(AimsOutput):
    """
    Calculate benchmarking metrics for FHI-aims calculations.

    ...

    Attributes
    ----------
    benchmark_dirs : List[str]
        The paths to the aims.out files.
    """

    def __init__(self, benchmark_dirs: list[str]):
        self.benchmarks = []

        # Get the aims.out files from the provided directories
        for aims_out in benchmark_dirs:
            ao = AimsOutput(aims_out=aims_out)
            self.benchmarks.append(ao)

    def get_timings_per_benchmark(self) -> list[npt.NDArray[np.float64]]:
        """
        Calculate the average time taken per SCF iteration for each benchmark.

        Returns
        -------
        List[np.ndarray]
            The average time taken per SCF iteration for each benchmark.
        """
        benchmark_timings = []

        for aims_out in self.benchmarks:
            scf_iter_times = aims_out.get_time_per_scf()
            benchmark_timings.append(scf_iter_times)

        return benchmark_timings

1
2	import numpy as np	×
3	import numpy.typing as npt	×
4
5	from dfttoolkit.output import AimsOutput	×
6
7
8	class BenchmarkAims(AimsOutput):	×
9	"""
10	Calculate benchmarking metrics for FHI-aims calculations.
11
12	...
13
14	Attributes
15	----------
16	benchmark_dirs : List[str]
17	The paths to the aims.out files.
18	"""
19
20	def __init__(self, benchmark_dirs: list[str]):	×
21	self.benchmarks = []	×
22
23	# Get the aims.out files from the provided directories
24	for aims_out in benchmark_dirs:	×
25	ao = AimsOutput(aims_out=aims_out)	×
26	self.benchmarks.append(ao)	×
27
28	def get_timings_per_benchmark(self) -> list[npt.NDArray[np.float64]]:	×
29	"""
30	Calculate the average time taken per SCF iteration for each benchmark.
31
32	Returns
33	-------
34	List[np.ndarray]
35	The average time taken per SCF iteration for each benchmark.
36	"""
37	benchmark_timings = []	×
38
39	for aims_out in self.benchmarks:	×
40	scf_iter_times = aims_out.get_time_per_scf()	×
41	benchmark_timings.append(scf_iter_times)	×
42
43	return benchmark_timings	×

maurergroup / dfttoolkit / 15077298886

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