AiiDA Team Meeting 2021-03-24

# AiiDA Team Meeting 2021-03-24 ###### tags: `team meetings` ###### time: 4pm CET [TOC] ### Present * Sebastiaan * Sasha * Giovanni * Chris * Francisco * Simon * Leopold * Zhengda (FZ Jülich) ### Catch-up round *Max. 3 minutes each* Participant: * Item Chris: - Released v1.6.0 🎉 - Also added GitHub Actions for PyPI release (just create release on GitHub and it will do the rest) - Probably a v1.6.1 soon due to https://github.com/aiidateam/aiida-core/issues/4830 - Finalise decision on v2.0.0 branching strategy Francisco: - **Remove `verdi` user autofilter [[issue 4525](https://github.com/aiidateam/aiida-core/issues/4525)]:** I was going to work on this old issue proposing the removal of the automatic filter that only shows nodes from the current user, adding a `--user/-u` flag. - **Remains:** feedback on the display of `verdi computer list` (until next monday). - **Improve error message for unconfigured computers [[PR 4670](https://github.com/aiidateam/aiida-core/pull/4670)]:** proposed by Giovanni, with caveats from Sebastiaan. Need someone to review it. - **Migration of old `InlineCalculation` nodes [[PR 4750](https://github.com/aiidateam/aiida-core/pull/4750)]:** attributes for these nodes had been partially migrated. The PR should be complete, there is some discussion regarding the general idea of how to implement migrations (case: django uses orm, sqlalchemy uses sql) and maybe testing. What else? - **Docs - Database structure [[PR 4817](https://github.com/aiidateam/aiida-core/pull/4817)]:** brief description of the common tables of the database (no backend specific ones yet). Good to have as reference for doing the wiki update on migrations (after defining details of PR). Chris should be reviewing soon. Sasha: - Mostly worked on the AiiDAlab QE application to enable running Bands, Geo opt, PDos calcs. Giovanni: - Update on MARVEL review - Next release plans - Tutorial plans, and goal: have 1 version working for 1 year both in AiiDAlab and in a given question of Quantum Mobile, and written in a modular way, so we can reuse them for tutorials for ~12 months with zero additional effort. - One open PR: - SSH improvement [#3787](https://github.com/aiidateam/aiida-core/pull/3787) - We waited to avoid too many changes in 1.6 and we were waiting for some feedback from plugin developers, but plugin developers now confirmed they are OK with the changes, so will look into Francisco's review and finalise it. Leopold: - Hand over documents for AiiDA research Questionnaire to Francisco - Attending the [CECAM SWiMM workshop](https://www.cecam.org/workshop-details/27); will report end of this week - Attending [SOS24](https://sos24.cscs.ch/program/) ([video](https://sos24.cscs.ch/session/the-aiida-ecosystem-for-materials-modelling-managing-workflows-on-hpc-systems-from-the-cloud/)); will report end of this week - Another thing to fix in 1.6.1: bump pgsu dependency - Still to send out information about participation in GSOC 2021 - Noticed some issues that didn't have replies (e.g. [issue by togo](https://github.com/aiidateam/aiida-core/issues/4752)) - just to check how we currently deal with this Simon: - Sent out NumFOCUS update - March - Release 1.6 - GSoC projects - April - No items yet. - AiiDA core - Constrained SQLAlchemy to minor version (the project follows a modified SemVer that introduces breaking changes with minor releases; similar to the Python project) [#4809](https://github.com/aiidateam/aiida-core/pull/4809) - Updated the pymatgen version constraint (ran a test against all supported versions and identified one more incompatible version) [#4805](https://github.com/aiidateam/aiida-core/pull/4805) - Bumped pillow version (due to security vulnerability) [#4826](https://github.com/aiidateam/aiida-core/pull/4826) - AiiDAlab - AiiDAlab Documentation Day - Merged WizardApp widgets into AiiDAlab-widgets-base [#180](https://github.com/aiidalab/aiidalab-widgets-base/pull/180) - Merged ProcessTree widget into AiiDAlab-widgets-base [#182](https://github.com/aiidalab/aiidalab-widgets-base/pull/182) - Attended [OCRE](https://www.ocre-project.eu/) webinar; there will be no 2nd call for the time being. Sebastiaan: - Only active PR is the new repository implementation. Waiting for more people to test it. - Open question about the efficiency of the export migration: Leopold noticed it was quite slow but there is no obvious way to improve it. Should we leave it as is for now, or should this really be addressed before merging - Need to add one missing part of the migrations: add the UUID of the disk object store after it has been created to the `DbSetting` table. This will allow checks to be made that the database and repository configured for a given profile are actually compatible - Need to soon make decision on [branch strategy for v2.0](https://github.com/aiidateam/aiida-core/discussions/4803) Casper: - No significant contributions. ### Specific Agenda Items - Roadmap to v2.0?