# AiiDA Team Meeting 2023-05-04 ###### tags: `team meetings` ###### time: 10am CET [TOC] ### Present * Giovanni * Sebastiaan * Marnik * Edan * Kristjan * Miki * Chris * Jason ### Catch-up round *Max. 3 minutes each* Marnik: * ✉ī¸ **Mailing list** * Database migration issue: https://groups.google.com/u/1/g/aiidausers/c/F8APVrr8Ht4 * More motivation for `aiida-project`: https://groups.google.com/u/1/g/aiidausers/c/BGiTmqBd-8o * 🔔 **Reminders** * Double check issue: https://github.com/aiidateam/aiida-core/issues/5977 * Contribute to the [user-friendliness document](https://docs.google.com/document/d/14MgR1FnGlpKAlOCRK4Ys__XLdKKatJPFsle14pmtqi8/edit#heading=h.b80f09mzp0ab). * đŸ’Ŧ **Rants**: * Maybe AiiDA data type nodes should _always_ be immutable? [[#5976](https://github.com/orgs/aiidateam/discussions/5976)] * ↩ī¸ **Open PRs**: * `Node`: Validate nested attribute and extra keys [[#5971](https://github.com/aiidateam/aiida-core/pull/5971)]. * Replace flask `JSONEncoder` by `JSONProvider` [[#5987](https://github.com/aiidateam/aiida-core/pull/5987)]. (WIP; thought this'd be an easy fix, but apparently I need to look into Flask a bit more. Will try to find the time next week.) * `ase`: [Parsing: Fix `pbc` parsing for `extxyz` format](https://gitlab.com/ase/ase/-/merge_requests/2876) - related to [[#5967](https://github.com/aiidateam/aiida-core/issues/5967)]. Seems our (extended)`.xyz` export method _is_ valid, but `ase` doesn't parse it properly. * 📋 **Projects / Road map** * Organised ["User-friendliness" project](https://github.com/orgs/aiidateam/projects/4/views/1) a bit. Still a lot of triaging to be done. * Regarding [moving the "materials science" data types out of AiiDA-core](https://github.com/aiidateam/team-compass/issues/21), I plan to start the `aiida-atomistic` repo soon, and start moving issues related to the materials-science types _that require backwards-incompatible changes_ there. Giovanni: - (with bad internet connection today - if the connection is too bad maybe someone can read through my points and comment) (SPH: can do) - Update on Firecrest (did Sebastiaan and Chris discuss? Do we need a meeting?) - Let's have a plan for the tasks to be addressed in the coding week by the next AiiDA meeting - Next AiiDA meeting is on a holiday (18 May). Shall we skip and replace with focused meetings on other times? (Firecrest, common workflow extensions and how to deal with overrides, organization of coding week, ...). Let's agree on how organizes each of these meetings. Sebastiaan: - Released [v2.3.0](https://github.com/aiidateam/aiida-core/releases/tag/v2.3.0) - PRs: - [`CalcJob`: Assign outputs from node in case of cache hit](https://github.com/aiidateam/aiida-core/pull/5995): Bug that should be fixed a.s.a.p. - [`ProcessNode`: Add the `exit_code` property](https://github.com/aiidateam/aiida-core/pull/5973): Utility, not critical - [`CalcJob`: Add support for nested targets in `remote_symlink_list`](https://github.com/aiidateam/aiida-core/pull/5974): Utility, not critical - [`BaseRestartWorkChain`: Factor out attachment of outputs](https://github.com/aiidateam/aiida-core/pull/5983): Utility, not critical - [Repository: Cache the calculation of the hash](https://github.com/aiidateam/aiida-core/pull/5840): Ready to go, just need critical review to see if I didn't miss anything that could unintentionally break caching. - Issues - [`Parser.parse_from_node` does not follow same path as `CalcJob.parse`](https://github.com/aiidateam/aiida-core/issues/5996) - [`aiida.engine.launch.run` returns empty results if the calculation was cached and the source has non-zero exit code](https://github.com/aiidateam/aiida-core/issues/5994) - [Remove support for Python 3.8](https://github.com/aiidateam/aiida-core/issues/5991): numpy has dropped it, and according to AEP 003 we are following their schedule, so next release we should also drop support. - Misc: - No longer available in first weeks of July for coding week. Jason: * We get a slot in GSoC which will annouce today, [Ahmed Basem](https://github.com/AhmedBasem20) will working on the project. * TODO: post twitter and news on website. * If possible ask Ahmed participate next meeting and give a overview on the proposal? * Support ARM64 for aiidalab docker stack https://github.com/aiidalab/aiidalab-docker-stack/pull/372. The 3rd party CI runner is used https://buildjet.com/ (cheaper and have arm64, in trail phase). * Hit the caching issue again, I think it can be ultimately solved by https://github.com/aiidateam/aiida-core/pull/5840, what is the status of the PR? Chris - Working with ETH on an asynchronous client in pyfirecrest, that is meant to be used with asyncio and would handle the rate of the requests in each microservice. - continuing to update aiida plugins and add to quantum mobile - working with Lurii (GP: it's Iurii!) for deployment of QM for ASESMA workshop - Me and Marnik presenting AiiDA on Monday at Marvel Open Research Data day Kristjan: - nothing aiida-related to report - updates: - https://mc3d.materialscloud.org/ - https://acwf-verification.materialscloud.org/ - todo: next week have time to look into setting up the new AiiDA rest-api on MC ### Specific Agenda Items * [MBx] Time permitting: Discuss the various communication channels (might need separate meeting). * [MBx] July coding week: stay in Lausanne, focus on user-friendliness. Have a barbecue and boat trip.