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Make operation inputs and outputs compatible with simulation operation #204

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eirrgang opened this issue Dec 6, 2018 · 2 comments
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gmxapi pertains to this repository and the Python module support task Task in support of a larger issue

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@eirrgang
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eirrgang commented Dec 6, 2018

subtask of #190

depends #203

Allow simulation operation inputs and outputs to interoperate with gmx.InputFile and gmx.OutputFile from #203

Example: Concatenate trajectories produced by an ensemble of simulations

gmx.commandline_operation('gmx', 'trjcat', input={'-f': gmx.gather(md.output.trajectory)})
@eirrgang eirrgang added task Task in support of a larger issue gmxapi pertains to this repository and the Python module support labels Dec 6, 2018
@eirrgang eirrgang changed the title Make operation inputs and outputs are compatible with simulation operation inputs and outputs. Make operation inputs and outputs compatible with simulation operation Dec 7, 2018
@eirrgang
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eirrgang commented Dec 7, 2018

I think I had more notes on this, but I think they got lost in a browser crash. :-\ I think they were notes about broadcast, scatter, gather, reduce, and map concepts, but that is relevant to other issues, too...

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Note: We know that gmx.commandline_operation inputs are ultimately passed as file names, so we can define default file types for gmxapi operations that can be used in such a context. E.g. md.output.trajectory is implicitly converted to a trr file when used in such a context.

@eirrgang eirrgang added this to the CLI remediation milestone Sep 30, 2019
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Labels
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