Add CalculationTools base and entry point aiida.tools.calculations
#2331
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giovannipizzi
approved these changes
Dec 10, 2018
With the migration to the new provenance design, the type string of calculation nodes, no longer refer to the actual sub class of the `JobCalculation` that was run, but just the base `CalcJobNode`. The actual class of the calculation process was stored in the `process_type` if it could be mapped onto a known entry point. However, this change means that when a user now loads a node of a completed calculation node, let's say `PwCalculation`, the loaded node will be an instance of `CalcJobNode` and not `PwCalculation`, which means that any utility methods defined on the `PwCalculation` class are inaccessible. We can return this functionality through the concept of calculation tools, which will get exposed through the `CalcJobNode` class and will load a specifically registered entry point.
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Fixes #2322
With the migration to the new provenance design, the type string of
calculation nodes, no longer refer to the actual sub class of the
JobCalculationthat was run, but just the baseCalcJobNode. Theactual class of the calculation process was stored in the
process_typeif it could be mapped onto a known entry point.
However, this change means that when a user now loads a node of a
completed calculation node, let's say
PwCalculation, the loaded nodewill be an instance of
CalcJobNodeand notPwCalculation, which meansthat any utility methods defined on the
PwCalculationclass areinaccessible.
We can return this functionality through the concept of calculation
tools, which will get exposed through the
CalcJobNodeclass and willload a specifically registered entry point.