alchemiscale

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Add client-server version comparison check for major libraries

1

We should add a method to the `AlchemiscaleClient` that checks local versions of the following packages against those the API service is running with: - `gufe` - `openfe` - `alchemiscale`...

dotsdl

Currently, it is possible to specify which `Scope`s a compute service should draw `Task`s from via the `scopes` configuration key. However, in some cases it is complementary to also be...

dotsdl

`py2neo` `Transaction.merge` doesn't allow for multiple relationships of the same type between the same two nodes, even with differing attributes

2

If a user wishes to include `Transformation`s that feature the same `ChemicalSystem` as `stateA` and `stateB`, this currently results in an inconsistent state in the state store for the resulting...

dotsdl

Currently, when a compute service executes a `Task`, it generates a new `ProtocolDAG` locally, executes it, and pushes the (successful or failed) `ProtocolDAGResult` back to the server. This adds the...

dotsdl

Currently, users have very limited ability to understand the current state/behavior of an incomplete `Task`. In order to help users to assess problematic `Task`s, the following indicators on a `Task`...

dotsdl

install latest openfe and gufe as a canary to catch upstream changes

2

mikemhenry

Currently, `Task` statuses such as `error` are set upon the execution of a `ProtocolDAG` that throws an exception, but when a `ProtocolDAG` fails to be `create`d for a given `Task`,...

dotsdl

Server throws 500 error instead of 403 when credentials are invalid

1

To reproduce: ``` from alchemiscale import AlchemiscaleClient, Scope, ScopedKey asc = AlchemiscaleClient('https://api.alchemiscale.org', 'foo', "bar") asc.list_scopes() ```

mikemhenry

Remove `@_retry` decorator for `_api_check`

1

Since `_api_check` is in a private name space and isn't used except by unit tests + sys admins, I rather it just fail fast then keep trying. For example, I've...

mikemhenry

In our [docker-compose.yml](https://github.com/openforcefield/alchemiscale/blob/main/docker/alchemiscale-server/docker-compose.yml#L47) file, we have logging setup that uses AWS Cloudstream. If you deploy this in an environment that doesn't have that (or haven't set up things on the...

mikemhenry