The original implementation of QHACalculator and QHAMultiConfigCalculator in 'calculator.py' does not have good readability.
So I reimplement this part and rename QHACalculator to Calculator, QHASameVdosCalculator to SamePhDOSCalculator, DifferentPhDOSCalculator to DifferentPhDOSCalculator. Because we are definitely doing QHA, so there is no need to specify "QHA" again in their names, unlike phononpy's QHA class. The rewriting of SamePhDOSCalculator is still not finished, and I am still not satisfied with the volumes property in DifferentPhDOSCalculator class, but just leave them for later fixes.
There were some abuses of LazyProperty, and I have changed them, some indeed causes bugs because of the implementation of LazyProperty.
Note: This pull request should be checked again before merging! Since I have changed so much that there might be some bugs introduced.
The original implementation of
QHACalculatorandQHAMultiConfigCalculatorin 'calculator.py' does not have good readability.So I reimplement this part and rename
QHACalculatortoCalculator,QHASameVdosCalculatortoSamePhDOSCalculator,DifferentPhDOSCalculatortoDifferentPhDOSCalculator. Because we are definitely doing QHA, so there is no need to specify "QHA" again in their names, unlikephononpy'sQHAclass. The rewriting ofSamePhDOSCalculatoris still not finished, and I am still not satisfied with thevolumesproperty inDifferentPhDOSCalculatorclass, but just leave them for later fixes.There were some abuses of
LazyProperty, and I have changed them, some indeed causes bugs because of the implementation ofLazyProperty.Note: This pull request should be checked again before merging! Since I have changed so much that there might be some bugs introduced.