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openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
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Fix tutorial04 API #485

Closed wenyan4work closed 1 year ago

wenyan4work commented 1 year ago

Description

update api of tutorial04, partially resolves #480 forcebalance 1.9.4 doesn't work properly with evaluator 0.4.1, so this fix sticks to 1.9.3+0.3.9

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codecov[bot] commented 1 year ago

Codecov Report

Merging #485 (8c5adbf) into main (66adc50) will decrease coverage by 2.40%. The diff coverage is n/a.

Additional details and impacted files
mattwthompson commented 1 year ago

I will try to finally take a look at this next week. Could you confirm my understanding that this relies on running simulations, i.e. should be run on a cluster or workstation with access to GPU compute?

mattwthompson commented 1 year ago

Curious - does 1.9.5 make this all work again?

wenyan4work commented 1 year ago

I will try to finally take a look at this next week. Could you confirm my understanding that this relies on running simulations, i.e. should be run on a cluster or workstation with access to GPU compute?

It runs on my windows 11 laptop running cuda inside WSL-2. I believe it should run on any standard linux + cuda workstation.

I didn't try the DaskJobQueueBackend because I have no access to that type of resources.

The latest commits has been validated with a fresh install of openff-toolkit 0.12 + evalutor 0.4.2 + forcebalance 1.9.5

wenyan4work commented 1 year ago

Curious - does 1.9.5 make this all work again?

Yes, it works now... I was editing my comment and your comment popped up at exactly the same moment :)

mattwthompson commented 1 year ago

Excellent, hope to have some time this week to once this over and think about how it should be deployed. Not sure if a new patch release is in order.

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mattwthompson commented 1 year ago

@wenyan4work were you able to get the simulations in the latter part of tutorial 2 working? I won't ask you to run them to completion but I'm curious if they were able to start without error and if it seemed like they were actually using your laptop's hardware (especially if you have a discrete GPU)

wenyan4work commented 1 year ago

I did run all tutorials to completion (openmm7.7) and the gpu on my laptop is utilized. The simulation in the tutorial includes HVap, where the gas phase is always on cpu so you may see the gpu idle for sometime during the simulation.

On Mon, Feb 13, 2023 at 12:51 Matt Thompson @.***> wrote:

@wenyan4work https://github.com/wenyan4work were you able to get the simulations in the latter part of tutorial 2 working? I won't ask you to run them to completion but I'm curious if they were able to start without error and if it seemed like they were actually using your laptop's hardware (especially if you have a discrete GPU)

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mattwthompson commented 1 year ago

Could you upload the JSON files that are written out at the end of each of the tutorials?

mattwthompson commented 1 year ago

Okay - I finally got CUDA up and running on my Windows box so they're churning along. If you have the files handy and feel like sharing I'd still like to use them to double-check mine, but I'm not asking you to re-run the simulations on my account.

mattwthompson commented 1 year ago

Thanks for your contribution! It is included in #499 with some other housekeeping.