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Add arithmetic workflows and restructure calculations #4124

Merged
merged 2 commits into from
May 28, 2020
Merged

Add arithmetic workflows and restructure calculations #4124

merged 2 commits into from
May 28, 2020

Commits on May 28, 2020

  1. Add arithmetic workflows and restructure calculation plugins 

    Refactor the calculations package to remove the plugin directory. The
calculation job plugins that ship with `aiida-core` were being stored in
`aiida.calculations.plugins` but the `plugins` submodule is unnecessary
so it is removed. The old import is kept for now and will emit a
deprecation warning.

The `ArithemeticAddCalculation` is updated to simplify its usage as well
as to make it easier to understand the implementation, which is
important as it is used consistenly as an example in tutorials and the
documentation. The following changes are applied:

 * `metadata.options.resources` has a default
 * Unnecessary utility methods are removed to reduce amount of code
 * `calc_info.cmdline_params` are replaced with `calc_info.stdin_name`
 * Code will now work directly with bash instead of custom `add.sh` script

Finally, two workflows implementations are added for testing and
demonstration purposes. The `add_multiply` work function and the
`MultiplyAddWorkChain`. These will be used extensively in the how-to
guides of the documentation and the tutorials.
    @mbercx @sphuber
    mbercx authored and sphuber committed May 28, 2020
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  2. Add tests for new MultiplyAddWorkChain and add_multiply plugins 

    Add also tests for the `ArithmeticAddCalculation` which is not new but
was up till now untested. Now that this will start to be used heavily in
tutorials and documentation for teaching purposes, we should make sure
that it is well tested. Here we add an integration test and a unit test
for the `prepare_for_submission` method.
    @sphuber
    sphuber committed May 28, 2020
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