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clear and exhaustive error messages when immutablity creates exceptions (i.e. we try to modify immutable structures)
When the aiida-atomistic is imported into aiida-core, make it clear exceptions if the package is not found (stating that the user needs to install it and so on)
.get_value() methods instead of to_mutable.
For the viceversa, just put a class method in the StructureData which is from_mutable or something like that.
in passing by, fix the get_defined_properties (see the DFT+U example in notebook 3, the method does not show the magmoms.)
Update the documentation and the tests! mainly the get_value and from_mutable methods.
The text was updated successfully, but these errors were encountered:
This fixesaiidateam#48
* Make it clear distinction Mutable or not, and clear error messages
* Fixing the get_defined_properties method.
* Fixing tests
* removing the `to_immutable` method from the docs.
* Small fix for DFT+U example and from_pymatgen detect_kinds.
* Small modification to immutability sentences
* Test for sites immutability.
Just to mention where I improve this. For example, I modified the __setattr__ of the StructureData:
def__setattr__(self, key, value):
# Customizing the exception message when trying to mutate attributesifkeyinself.__fields__:
raiseValueError("The AiiDA `StructureData` is immutable. You can create a mutable copy of it using its `get_value` method.")
super().__setattr__(key, value)
We should provide
aiida-atomistic
is imported intoaiida-core
, make it clear exceptions if the package is not found (stating that the user needs to install it and so on).get_value
() methods instead ofto_mutable
.StructureData
which isfrom_mutable
or something like that.The text was updated successfully, but these errors were encountered: