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Automatic setup of codes and resources #7

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mikibonacci opened this issue Dec 3, 2024 · 0 comments
Open

Automatic setup of codes and resources #7

mikibonacci opened this issue Dec 3, 2024 · 0 comments

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@mikibonacci
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Basically, we want to be able to run koopmans in a very similar way as in standard ASE way, i.e.

koopmans zno.json --engine aiida --engine_conf aiida_conf.json

where the configuration file contains the codes label and resources (in the AiiDA format). However, if this file is not provided, we want to have automatic code detection (if in the PATH) and setup in AiiDA db, and the resources to be checked from the PARA_PREFIX env var. In this way, a user can setup ASE calculation and then run at the same way the AiiDA version, just putting --engine aiida.

It seems that we already have the necessary function in aiida-qe

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