libAtoms / abcd

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need documentation for command line query synteax #97

Open bernstei opened 3 years ago

bernstei commented 3 years ago

The command line interface does not seem to have any documentation of the format for queries (in particular I'm wondering about filtering on the value of a particular array element).

gabor1 commented 3 years ago

um.. yes. actually this is something I really wanted to do, but abcd does not yet support inspecting array elements. it's a question of the parser, for doing it quickly as a direct database query. there is a slow alternative, which I definitely want to put in as part of the summer abcd hackathon, which is "execquery", modelled on the current "exec" subcommand. It would be a piece of python that gets executed for each configuration that matches all the other filters, and when returns true, is used to filter further before other actions are taken on the resulting config set.