📚 Add `AGENTS.md` and `CONTRIBUTING.md` by GeigerJ2 · Pull Request #7265 · aiidateam/aiida-core

GeigerJ2 · 2026-03-05T13:40:15Z

Rendered view here:
https://github.com/GeigerJ2/aiida-core/blob/docs/agents_contributing/AGENTS.md

codecov · 2026-03-05T13:52:24Z

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 79.86%. Comparing base (15454cd) to head (c74e579).

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #7265      +/-   ##
==========================================
+ Coverage   79.85%   79.86%   +0.01%     
==========================================
  Files         566      566              
  Lines       43947    43947              
==========================================
+ Hits        35088    35092       +4     
+ Misses       8859     8855       -4

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GeigerJ2 · 2026-03-05T15:33:21Z

AGENTS.md

+## Project overview
+
+AiiDA is a workflow manager for computational science with a strong focus on provenance, performance, and extensibility.
+It is written in Python (3.9–3.13) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.


Suggested change

It is written in Python (3.9–3.13) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.

It is written in Python (3.10–3.13) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.

GeigerJ2 · 2026-03-05T15:34:05Z

AGENTS.md

+## Project overview
+
+AiiDA is a workflow manager for computational science with a strong focus on provenance, performance, and extensibility.
+It is written in Python (3.9–3.14) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.


Suggested change

It is written in Python (3.9–3.14) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.

It is written in Python (3.10–3.14) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.

GeigerJ2 · 2026-03-05T15:35:25Z

AGENTS.md

+All persistent objects inherit from `Entity`.
+Nodes form the provenance graph.
+
+```mermaid


Mermaid graphs should be machine-readable. I personally find them nice, but we can also drop them. Rendered views:
https://github.com/GeigerJ2/aiida-core/blob/docs/agents_contributing/AGENTS.md#class-hierarchies
Comments, @edan-bainglass, as our ORM expert now?

Possibly, we drop the attributes, and show only the inheritance structure?

Yeah, the thing is that Giovanni and I have plans to restructure the whole ORM 😅 More on this in May

GeigerJ2 · 2026-03-05T15:39:41Z

AGENTS.md

+    }
+
+    StorageBackend <|-- PsqlDosBackend
+    PsqlDosBackend <|-- SqliteDosStorage


This should be a criminal offense :D

danielhollas

Very cool. Just had a very brief look at the CONTRIBUTING.md

CONTRIBUTING.md

danielhollas · 2026-03-12T11:36:02Z

CONTRIBUTING.md

Somewhere in this file we should also link to the AI_POLICY I think (once it's merged)

Yes, will update :)

GeigerJ2 · 2026-03-31T13:26:37Z

TODO: As mentioned by @agoscinski, if this file is loaded automatically into the context of the agent, we should make sure it's not too extensive, or at least ensure that if it is, it does not cause unwanted side effects (e.g., degradation due to context pollution). I'd still need to check and verify this myself. Also, trying out a few LLM-generated PRs, with the file in place.

agoscinski

My understanding is that it is not automatically loaded so people can still choose to not use it. In case it does not provide additional benefit, it can be ignored. I think the overall shape looks good but I don't know how well it works in practice. I saw that one can do tests by give it an agent and compare token consumption. I personally don't have such a workflow yet so I suggest to merge it for testing and do QA in the future.

agoscinski · 2026-03-31T21:19:28Z

AGENTS.md

+- Fills a non-trivial feature gap not easily resolved otherwise
+- Supports all Python versions supported by aiida-core
+- Is available on both [PyPI](https://pypi.org/) and [conda-forge](https://conda-forge.org/)
+- Uses an MIT-compatible license (MIT, BSD, Apache, LGPLmdash&**not** GPL)


fix encoding error

maybe you can add that it should be somewhat actively maintained

GeigerJ2 force-pushed the docs/agents_contributing branch 2 times, most recently from 485995e to 0bc2c99 Compare March 5, 2026 14:03

GeigerJ2 commented Mar 5, 2026

View reviewed changes

GeigerJ2 force-pushed the docs/agents_contributing branch 2 times, most recently from bbdd806 to ed2c018 Compare March 6, 2026 10:47

GeigerJ2 requested a review from mbercx March 9, 2026 06:48

GeigerJ2 marked this pull request as ready for review March 9, 2026 06:48

danielhollas reviewed Mar 12, 2026

View reviewed changes

GeigerJ2 mentioned this pull request Mar 13, 2026

📚 Add developer guide from wiki content #7215

Open

GeigerJ2 force-pushed the docs/agents_contributing branch from 611f6fd to 8297c52 Compare March 19, 2026 13:00

GeigerJ2 added 7 commits March 31, 2026 15:35

add AGENTS.md

990a984

add CONTRIBUTING.md

c5263e5

add missing content from previous developer guide wiki

5621226

final edits, and replace mdashes with html codes

b0c8875

fix mdash codes

103940e

integrate comments by @danielhollas and expand test section

4f7e8c4

add assigning exception messages first to variable

c74e579

GeigerJ2 force-pushed the docs/agents_contributing branch from 8297c52 to c74e579 Compare March 31, 2026 13:35

agoscinski reviewed Apr 1, 2026

View reviewed changes

	It is written in Python (3.9–3.13) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.
	It is written in Python (3.10–3.13) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.

	It is written in Python (3.9–3.14) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.
	It is written in Python (3.10–3.14) and uses PostgreSQL/SQLite for metadata storage, [`disk-objectstore`](https://github.com/aiidateam/disk-objectstore) for file storage, and RabbitMQ as a message broker.

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