2024-07-31 LW/JW running evaluator on NRP meeting note

Give LW Dockerhub creds

LW needs to make an account at hub.docker.com (ideally using openff gmail)

• LW – I already have one

JW needs to add LW to https://app.docker.com/admin/orgs/openforcefield/members

• JW – Invite sent

Run evaluator client and server locally

• LW – MWE SFEs example (py 3.9, evaluator 0.3.11)

• LW – started trying to wrap head around parsl

JW attempt:

mamba create -n evaluator openff-evaluator

Running natively on mac failed

Trying to run in docker:

using instructions from here: https://github.com/openforcefield/openff-qcsubmit/issues/264

(emulating 64 with the --platform bit)

docker run -it --platform linux/amd64 mambaorg/micromamba

Then outside container:

Then in container:

Open

filtered_data_set.json:

Open

Run evaluator w/ server in separate process

server.py:

client.py

Run evaluator client locally and server in docker

docker run -it -p 8000:8000 --platform linux/amd64 mambaorg/micromamba

Getting a real connection on port 8000 (if I change the client port to 8001 I get “connection refused”) but it’s failing at the assert exception is None line with

I get this error whether or not the server is running

• LW – on port 8000, I get `ConnectionResetError: [Errno 54] Connection reset by peer`. (8001 also gets me “connection refused”)

  • LW – explicitly requesting “localhost” as the server address gets me the NoneType error

• LW – this is because EvaluatorServer hardcodes where it’s listening from, i.e. “localhost”. This server script works for me if I change it to listen to all IP addresses:

• LW – also, I was experimenting with different ways to run so I made a very simple image:

  • This can be built with docker build --platform linux/amd64 --tag evaluator-openeye-v0 .

  • And run with docker run -it -p 8000:8000 --platform linux/amd64 evaluator-openeye-v0

• To dos:

  • Figure out if using a “0.0.0.0” address on Evaluator could be unsafe? It allows listening for connections on all interfaces. Does ChatGPT4 know?

  • Is there another way to fix this?

Run evaluator worker on NRP, installing software in base container

Build evaluator worker docker image and deploy on DockerHub