Add CalculationTools base and entry point aiida.tools.calculations#2331
Merged
sphuber merged 1 commit intoDec 10, 2018
Merged
Conversation
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.
sphuber
force-pushed
the
fix_2322_calculation_tools
branch
from
a5362e6 to
7a24206
Compare
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
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.