First working implementation of plugin #6
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in data node and calculation, instead of voluptuous
(to be fully tested) NOTE: in payload v0.1 the 'tomato' and 'sample/method' parts are in the same file. But the instructions for the scheduler should be separated.
- rename exp specs as CyclingSpecs - fix problem with pandas datetime type used in BatterySample.metadata.creation_datetime. TODO: We should integrate this fix into the data schema. - BatterySample.label is automatically set with the name from metadata, if present.
The tomato scheduler will create a simple bash script that is supposed
to execute `ketchup submit {payload_file}` directly with bash.
Such calculation simply runs ketchup submit (whose output will be parsed by the Tomato scheduler immediately. The calculation seems to work, as well as the scheduler, but the data schemas have to be uniformated with tomato's ones.
The `BatteryCycler` CalcJob now uses `aurora.schemas.tomato_0p1` module and the convertion functions therein to prepare the payload file that is copied and submitted to tomato. Now it is read correctly by tomato.
- some exit codes defined - use `retrieve_temporary_list` instead of `retrieve_singlefile_list` - add `--jobtitle $JOB_TITLE` to cmdline parameters
Tested with the dummy driver.
to be Powershell compatible
Now it can read both dictionaries (n, s, u) and scalars.
If transport type is 'sshtowin', use `_aiidasubmit.ps1`, otherwise keep the default `_aiidasubmit.sh`.
Requires: lorisercole/aiida-core:2c840a4b97be985d72354d64c673b19f68b4b95f The type of shell (bash or powershell) is set within the job template beforehand (according to the computer's transport type), making this code compatible with both bash & powershell.
If applicable. you must configure the computer to load the appropriate virtual environment, to make the `ketchup` command available.
If transport type is 'sshtowin', add a '.ps1' extension to the submit script filename.
- Move package setup to `pyproject.toml` - Update pre-commit, format everything with `black` - Fix GitHub workflows - Bump version to 0.2.0
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CC: @ramirezfranciscof
This PR implements the first tested working version of
aiida-aurora.BatterySample,BatteryState,CyclingSpecs,TomatoSettings.The data schemas of aiidalab-aurora are used.
BatteryCyclerExperiment,BatteryFakeExperiment(obsolete).TomatoParserTomatoScheduler(works with tomato<=0.2a1)Note: tests are not yet implemented (#1).