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Ran 10 Dec 2018 09:08AM UTC

Files 412

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Committed 10 Dec 2018 08:51AM UTC coverage: 60.941% (-0.03%) from 60.97%

Job # TEST_AIIDA_BACKEND=sqlalchemy TEST_TYPE="tests"

Build Type

Pull #2331

travis-ci

Committed by

web-flow

Commit Message

Add `CalculationTools` base and entry point `aiida.tools.calculations`

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.

Pull Request Pull Request #2331: Add `CalculationTools` base and entry point `aiida.tools.calculations`

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