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Contributors

mohammadidinani avatar timurbazhirov avatar tjduigna avatar

rewotes's Issues

Build a rough structure

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):
...

Allow material name to be specified

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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