Testing string interpolation for multi cli args #83
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Initialization of all files required to run workflows. The workflow config files are updated to work properly. The $PWD environment is removed because the config_rootdir is now used. To allow a graph like initialization of workgraph tasks first creating the task nodes and then linking the additional information including inpouts outputs and arguments we implemented a temporary hack to overcome internal validations.
To include several bugfixes we upgrade to the version v0.4.10. This is refuired to specify computer in the metadata of the workgraph task as this is not possible with the currently pinned version. The workgraph API has changed therefore we adapt to new API the functions which makes part of the function calls cleaner. The workaround is still needed but has been better documented.
The user can specify a computer for a task by the aiida label. A computer be initialized through the verdi CLI or programatically. This is for now the only feasible solution to support the whole scope of connections ssh and firecrest without implementing our own CLI resolution logic.
This allows to specify data items that are only remotely available or should not be copied over to the aiida internal folder. I did not add the computer information to the IR because the IR focuses on representing the unrolling/expansion from the config to a graph and the computer information is completely independent from this logic.
So far the tests only test the support of one argument in the cli args. By using `analysis_foo_bar` which will be splitted into multiple arguments due to the lags, we test now such this use case.
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I see the test pass because it is correctly linked in workgraph, but not in the arguments. To make the tests fail an argument check needs to be done. If one checks for the process '/Users/alexgo/code/Sirocco/tests/cases/parameters/config/scripts/merge.py' 'analysis' > 'stdout' 2> 'stderr'and after the fix '/Users/alexgo/code/Sirocco/tests/cases/parameters/config/scripts/merge.py' 'analysis' 'analysis' > 'stdout' 2> 'stderr'In the second case one can see that the two inputs for the lags have been added to the arguments. This reveals actually a problem with aiida-shell that I was not aware, that the names are not named uniquely. Have to think about this. |
Before it only was overwriting the input in the `name_to_input_map` since multiple inputs can be linked to the same name (with different coordinates) TODO test that detects this error
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So far the tests only test the support of one argument in the cli args. By using
analysis_foo_barwhich will be splitted into multiple arguments due to the lags, we test now such this use case.