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REal WOrld TEstS: a set of quick take-home assignments used to test one's fit for a position with the company.
This project forked from exabyte-io/rewotes
REal WOrld TEstS: a set of quick take-home assignments used to test one's fit for a position with the company.
Using pytest
run_calcs should run the series setup and check the result of the last 2 running calculations, do until difference < eps
Tentatively, the package will contain the following classes:
class ConvergenceTracker(ABC):
"""Abstract class for convergence checking"""
__init__(self, conv_property, reference_calc):
"""Build a series of calculations and sets up error metric"""
...
...
class KpointConvergenceTracker(ConvergenceTracker):
"""Converges kpoints"""
...
class PwCutoffConvergenceTracker(ConvergenceTracker):
"""Converges cutoff, not implemented"""
class ErrorMetric(ABC):
def __init__(self, bench_calc):
@property
@abstractmethod
def error(self, test_calc):
class ScalarErrorMetric(ErrorMetric):
...
class VectorErrorMetric(ErrorMetric):
...
class MatrixErrorMetric(ErrorMetric):
...
These string literals are better managed from a central place
Set up a list of VaspCalculations (not run) with changing kpoint settings
Should allow material name and working folder to be specified. Working folder would default to the material name but can also be distinct. This makes testing multiple materials easier.
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