alchemiscale

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Based on [the official Neo4j Python driver manual](https://neo4j.com/docs/python-manual/current/query-simple/#query-parameters), there are often performance benefits with using query parameters where substitutions are needed instead of hardcoding (e.g. via f-strings) values into queries....

dotsdl

dotsdl

Drop Python 3.9, add Python 3.11 to CI testing

6

Python 3.9 support ends on 2024.04.05 according to the [NEP29 schedule](https://numpy.org/neps/nep-0029-deprecation_policy.html). Dropping it from CI and starting testing of Python 3.11.

dotsdl

Various `AlchemiscaleClient` improvements

3

This issue is meant to capture several additions/changes we'd like to make to the `AlchemiscaleClient` given the user experience shared so far. These items could be split into separate issues,...

dotsdl

py2neo now EOL

2

[py2neo](https://github.com/py2neo-org/py2neo) is now EOL: https://github.com/py2neo-org/py2neo/commit/7f57cbe1797945ce27e93cfd6ee5dfa291129be5 We had observed relative inactivity, but the object model provided by py2neo made it much easier to do translation from `gufe` to Neo4j and back...

dotsdl

There are a few points that would be useful to make for new developers regarding the testing protocol. 1. The inclusion of the `pytest-xdist` package in `test.yml` gives the impression...

ianmkenney

Currently, there is little if any checking that a requested object via `ScopedKey` is appropriate for the `AlchemiscaleClient` method being used. For example, it is currently possible to fetch a...

dotsdl

Currently, there exist no enforced limit on the number of `Task`s a user can create for a given `Transformation`, meaning it is very easy to (accidentally or otherwise) create very...

dotsdl

Currently, we expire stale `ComputeServiceRegistration`s via the `heartbeat_computeservice` compute API endpoint. This works, but it is largely unnecessary, and so may result in unnecessary load on the database. Every time...

dotsdl

Simple lightweight CLI for experimenting with alchemiscale?

1

**In broad terms, what are you trying to do?** For automating some very simple ways of using alchemiscale, it might be useful to have a very simple lightweight CLI that...

jchodera