AiiDA Team Meeting 2021-06-16

# AiiDA Team Meeting 2021-06-16 ###### tags: `team meetings` ###### time: 4pm CET [TOC] ### Present * Leopold * Simon * Chris * Sasha * Francisco * Giovanni * Flaviano * Sudarshan * Casper * Louis ### Catch-up round *Max. 3 minutes each* Simon: - Reviewed PR for revising the conda installation instructions ([#4986](https://github.com/aiidateam/aiida-core/pull/4986)) - Implemented CI/CD flow to automatically release latest develop version of specific AiiDAlab apps on dedicated development deployment. Leopold: - GSOC: - noticed that AiiDA REST API's way of specifying filter values (?mtime<...&) is not compatible with OpenAPI standard (need: ?parameter=value&...) [issue](https://github.com/aiidateam/aiida-restapi/issues/16) Francisco * AiiDA virtual tutorial * New section about troubleshooting calculations (subsection of the calculation module) [here](https://github.com/aiidateam/aiida-tutorials/pull/353). Sudarshan * AiiDA-ASE works for at least the latest version of GPAW Giovanni * Worked on new [aiida-submission-controller](https://github.com/giovannipizzi/aiida-submission-controller) package : allows to submit in batches (and suggests a specific way of working using groups, extras, ...). Feedback welcome (for now I will suggest to use this for the common workflows). OK to move to aiidateam already? * Found a few issues when running common workflows * In particular (but this might be common-workflow related): if we want to "merge" rather than completely replace a subport when submitting a sub-process, is there a simple but general way to do it? See e.g. [this issue](https://github.com/aiidateam/aiida-common-workflows/issues/206) and the related AiiDA-core issue mentioned there. * Comment of funding sources: it might be harder (in CH, in the future) to get funding for AiiDA if it becomes too general and disconnected from a scientific field (does not mean that we cannot make it more general, but we should always keep materials science as a central focus) * Tutorial: didn't start working on it yet, I'll try to do my best to do it before holidays Flaviano * AiiDA-Tutorial: Working on new Workflow section * Effective Mass workchain: * Function to receive a BandsData and return max/min of the valence and conductance bands. * Function to fit a tensor from a band calculation on a grid. * TODO: Write the AiiDA workchain to automate the process. * Leo: just checking you're aware of [this](https://asr.readthedocs.io/en/latest/src/generated/recipe_asr.emasses.html#recipe-asr-emasses) (Flav: I was not, but I'll check it out.) Sasha * Disabled docker autobuild for all our repositories. * Move docker autobuild functionality to github actions: * aiida-prerequisites (To be moved to GitHub actions). * aiida-core (To be moved to GitHub actions). * aiida-restapi-container (To be deleted?). Pinging Leo. Decision: to archive. * aiida-docker-base (Repository to be deleted?). Decision: to delete. * aiida-docker-stack (Repository to be deleted?). Decision: to delete. * aiida_core_base (No repository attached, to delete?). Decision: to delete. * torquessh_base (Repository to be deleted?). Pinging Giovanni. Decision: Giovanni will move it to his own GitHub account, dockerhub repo will be deleted. Casper - Updating `aiida-optimade` to the latest upstream `optimade` version. - There have been some fundamental changes in parts. - Should make it easier going forward, since much code should be able to be relegated to the upstream `optimade` package. - Got the fix for the migration to the object store merged (very minor fix only relevant for edge cases where one is migrating an old test profile/profile used for testing) ([#4954](https://github.com/aiidateam/aiida-core/pull/4954)). - Concerning OPTIMADE: - Workshop last week. - Jens Jørgen Mortensen (DTU) wants to create a similar package as `aiida-optimade` for ASE. He might develop a filter transformer directly for SQL, which may be interesting for speed reasons in `aiida-optimade` as well. - Submitted a JOSS paper (main author Matthew Evans and myself) concerning the `optimade` package and the [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools) repository. - INTERSECT: - As being invited to a meeting by Flaviano, we discussed speed issues concerning queries with the REST API, but it should be solved with the "new" `/querybuilder` endpoint. - They have a need to be able to have better speed when querying AiiDA. This is a general issue for any (G)UI front-end for AiiDA and is even an issue for the OPTIMADE servers - the difference in speed is apparent when comparing with Materials Project, who implements a "vanilla" `optimade` server with a dedicated MongoDB back-end. [Chris: https://github.com/aiidateam/aiida-restapi/issues/10 benchmarking/profiling] - Concerning the speed: - GP & CWA discussed creating a cacheing layer between AiiDA and the end user. This work has already (sort of) begun, since `aiida-optimade` supports the use of a MongoDB, which hosts the calculated OPTIMADE fields from any AiiDA DB. However, to make it a cacheing layer, it should periodically update the MongoDB depending on changes in AiiDA (in the background). Some clever indexing still has to be made as well as size considerations. Chris - aiida-restapi: - Implemented most of initial structure, to allow Ninad to move forward with it: see https://aiida-restapi.readthedocs.io/en/latest/user_guide/graphql.html - [GP] Did you check already what Tiziano presented in the coding week? https://github.com/dev-zero/aiida-graphql - Changing name, possibly (aiida-webserver or aiida-webapi) - aiida-core: - Merged [#4730](https://github.com/aiidateam/aiida-core/pull/4730): Allow numpy arrays to be serialized on process checkpoints - 🐛 FIX: Initialising a Node with a User [#4977](https://github.com/aiidateam/aiida-core/pull/4977) - Discussion on dropping django backend: agreement in principle to go ahead ([#4985](https://github.com/aiidateam/aiida-core/pull/4985)) - will now start looking into unit tests to confirm parity of schemas - Coming week: - Get PRs merged - "maximum recursion depth reached" when submitting ~200 workchains [#4876](https://github.com/aiidateam/aiida-core/pull/4876) ### Specific Agenda Items AiiDA Virtual Tutorial 2021: - Everybody aware of what issues are assigned to them? (see critical ones [here](https://github.com/aiidateam/aiida-tutorials/issues?q=is%3Aopen+is%3Aissue+label%3Apriority%2Fmission-critical)) - Everybody aware of the procedure for the PR's and reviews? (check notes [here](https://docs.google.com/document/d/1NJdZHWK8uWjc7i6byFcOTsfde-wZxkysfsCx4NT8jUk/edit#heading=h.5xesj06tq2uq)) - Any other questions?