AiiDA Team Meeting 2021-08-11

# AiiDA Team Meeting 2021-08-11 ###### tags: `team meetings` ###### time: 10am CET [TOC] ### Present * Chris * Giovanni * Jason * Marnik * Leopold * Francisco * Martin * Sebastiaan * ### Catch-up round *Max. 3 minutes each* Sebastiaan: * **Releases** * `plumpy==0.20.0`: Added compatibility for `pyyaml~=5.4` which solves critical security issues * `aiida-core==1.6.5`: Backporting many fixes from `develop` on to the `v1.6.x` support branch. Should be released today or tomorrow. * **Merged PRs** * [ Dependencies: update requirement `pyyaml~=5.4`](https://github.com/aiidateam/aiida-core/pull/5060) * [Database: minimize PostgreSQL logs for Django backend](https://github.com/aiidateam/aiida-core/pull/5056) * [Dependencies: update `sqlalchemy-utils` dependency requirements ](https://github.com/aiidateam/aiida-core/pull/4855) * **Open PRs** * [REST API: make the profile configurable as request parameter ](https://github.com/aiidateam/aiida-core/pull/5054) * [Add the `ElectronicBandsData` data plugin](https://github.com/aiidateam/aiida-core/pull/5033) * [Add the `JsonableData` data plugin](https://github.com/aiidateam/aiida-core/pull/5017) * [Pre-commit: move yapf and mypy config to pyproject.toml](https://github.com/aiidateam/aiida-core/pull/4996) * [`ProcessBuilder`: ensure instances do not interfere](https://github.com/aiidateam/aiida-core/pull/4984) * **v2.0** * [Add `core` prefix to entry points defined by `aiida-core`](https://github.com/aiidateam/aiida-core/issues/4953) * [Back incompatible changes introduced in #4625](https://github.com/aiidateam/aiida-core/issues/4953) Chris: * Added pre-commit.ci * PR to drop reentry (good if people could test it with CLI) * PR to change __all__ imports via pre-commit * PR to add typing to QueryBuilder (in preparation for sqlalchemy 1.4 migration) * Updating sqlalchemy, drop sqlalchemy-utils, then drop django Simon: * *Attending workshop at night, not available during the day today and tomorrow.* * [Helped identify blockers for plumpy compatiblity with `PyYAML~=5.4`](https://github.com/aiidateam/plumpy/issues/220). * **Open PRs** * [Bumped Jinja2 dependency](https://github.com/aiidateam/aiida-core/pull/5046) * **Merged PRs** * [Test installation with conda directly (instead of just creating environment from `environment.yml`)](https://github.com/aiidateam/aiida-core/pull/5029). * [Implemented the *identify-constraints* command for the dependency_management utility script.](https://github.com/aiidateam/aiida-core/pull/4852) For now I plan to manually check this on a regular basis and bump dependencies or create issues (where non-trivial). * [Bumped pytz dependency](https://github.com/aiidateam/aiida-core/pull/5043). * [Bumped aldjemy dependency](https://github.com/aiidateam/aiida-core/pull/5042). Jason: * The `expose_inputs` works fine for `ProcessFunction` but `expose_outputs` not. Do we ban it and raise exception of this use case or do you think it might be useful to have it supported? [issue #5004](https://github.com/aiidateam/aiida-core/issues/5004) Marnik: * **Merged PR's** * [:books: DOCS: Make clear that you can also stash folders #5048](https://github.com/aiidateam/aiida-core/pull/5048) * **Open PR's** * [ProcessBuilder: Add pretty representation 😍 #4970](https://github.com/aiidateam/aiida-core/pull/4970). * **Issues** * [Small changes to List and Dict data types API #4495](https://github.com/aiidateam/aiida-core/issues/4495) Specific question here: Make `List` and `Dict` `BaseType` nodes. [See this comment.](https://github.com/aiidateam/aiida-core/issues/4495#issuecomment-896585223) * **Social** * LSMO barbecue in Sion in week 30 AUG - 3 SEP. AiiDA team welcome to join! :tada: Francisco * Updates on v2.0 (Specific Agenda Item) Leopold * Chat with startup interested in using curated-cofs workflows for scanning for direct air capture materials * Chat with people from Microsoft Quantum on publishing a recipe for getting started with running calculations on Microsoft Azure via AiiDA * @Jason: the topics of interaction of AiiDA with containers came up. You expressed interest in working on this - what are the plans? Jason: Can start working on this in September Giovanni * People are using develop without noticing. Are we planning to further change the schema? If so, we will need to do a migration I think. ### Specific Agenda Items #### Release v2.0 * [Milestone](https://github.com/aiidateam/aiida-core/milestone/18) and [Project](https://github.com/aiidateam/aiida-core/projects/21). * Finish all critical issues by Sept 17 1. [Repository Maintenance](https://github.com/aiidateam/aiida-core/issues/4321) 2. [New Import/Export format](https://github.com/aiidateam/aiida-core/issues/4384) 3. Remove the Django Backend (no issue yet, still some final checks before being sure to start on this) 4. [Verbosity and logging](https://github.com/aiidateam/aiida-core/issues/4330): We need to discuss how we want to do the logging in AiiDA, we will set a meeting for those interested. 5. Critical Bugs: * Builders interfering with one another ([4420](https://github.com/aiidateam/aiida-core/issues/4420)): in review process, almost ready. * Back incompatile changes related to how you access the nested namespaces of inputs/outputs ([4953](https://github.com/aiidateam/aiida-core/issues/4953)): solution seems to be found, about to be implemented. * Error in SQLite access when running multiple simulations ([4953](https://github.com/aiidateam/aiida-core/issues/4953)): we still need to check this out (try to reproduce and analyze) * **How can you help?** The tasks are being mainly handled by us (Seb, Chris, Francisco), but it could be good to have good testing once the PR are merge-ready (at least 2/3 test confirmations, maybe we will also organize some coding days): * **Removal of the django db and logging (3 and 4):** maybe have ready a separate profile with a small exported part of your production DB and try running your workflows/do some data analysis there. Tests: try running your normal work with the changes in place. * **New export/import and repository Maintenance (1 and 2):** maybe if you can have ready some export files with your production data or some example databases and some quick process to export, import, create new profiles from scratch (some of these in branch with changes, some without). You may also want to use manual copies and DB dumps for faster/easier setups (check the [migration guide](https://github.com/aiidateam/aiida-core/wiki/AiiDA-2.0-plugin-migration-guide#testing-the-migration) for ideas). Tests: try exporting-importing-maintainig to see if it works and how it performs compared to the already present one. * Also check the lower priority issues and see if you think any should be higher priority, if you want to take any of these, or if you want to add anything else to the release (maintainers meeting next week)