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libAtoms / abcd

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"-qexec" argument for advanced queries #79

Open fekad opened 4 years ago

fekad commented 4 years ago

The "-qexec" is a new argument which should contain a logical (python) expression. After pre-filtering the database by the standard queries this expression will be checked for each configuration. A temporarily derived key can be stored (eg: _cache) than can be used for the actual query. Finally, the key must be deleted. it has to be implemented for download, summary, show, add-key, rename-key, delete-key command-line options

fekad commented 4 years ago

@gabor1 There is a side effect: Because we have to store the key in the database in the "modified" date will change every time when the query is used.

gabor1 commented 4 years ago

I think we can live with that for now

-- Gábor

On 15 Nov 2019, at 12:48, Adam Fekete notifications@github.com wrote:

 @gabor1 There is a side effect: Because we have to store the key in the database in the "modified" date will change every time when the query is used.

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gelzinyte commented 3 years ago

Some queries might be relevant to many people using abcd (e.g. filter by max force component), so it might be nice to have (an option to add?) some predefined (-qexec) queries.

Similarly, it might be nice to read a -qexec query from a script to speed everything up (similarly to ase convert -e or -E)