Adding support for custom protocols - #347
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For now, only implemented for QE and abinit, needs to be implemented for all Also, fixing a couple of bugs in the ACWF relax for ABINIT
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Thanks, Giovanni! I'm not sure when I renamed the forces output in the plugin (it's even marked for backwards-compatibility), but great that you caught it. I'll give this a deeper look on Monday. |
giovannipizzi
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November 28, 2025 19:15
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After a second look, this looks reasonable to me and shouldn't be too hard to add for all the codes 👍🏼 |
This allows to override the protocol ones by the launching user by using a custom protocol
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…n_type handling in siesta relax workchain
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Add support for non-collinear spin in base relax workflow
* add noncollinear case for qe --------- Co-authored-by: Timo Reents <timo.reents1@gmail.com>
* Implement custom_protocol for siesta * Support directly supplying KpointsData node for siesta engine * Apply pre-commit fixes * Convert AiiDA Dicts in SIESTA custom_protocol to plain dicts * Allow setting of lua inputs in custom protocol for siesta
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Very often one wants a custom protocol, but it's not convenient to add a protocol definition in this repo for every independent project. Therefore, I'm here supporting the possibility to pass the protocol as a dictionary.
Note: For now, only implemented for QE and abinit, needs to be implemented for all if we agree on how I did it.
Note: In this PR I also fixing a couple of bugs in the ACWF relax for ABINIT.