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OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
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QA installation instructions #51

Closed IAlibay closed 3 weeks ago

IAlibay commented 3 weeks ago

Follow up from #48

Once we have instructions in place, we need to QA the instructions, building an environment from scratch using the conda-lock file and the single file installer.

Ideally someone that isn't involved in the process like @jameseastwood

IAlibay commented 3 weeks ago

@RiesBen could you try out installing the single file installer and the conda-lock file on the BI clusters.

RiesBen commented 3 weeks ago

@IAlibay a problem, that I encountered here: I have a living conda env in on my cluster account, therefore I want to have a non-invasive way how I could use the installed openforge env. But I don't know how to do that, do you? (non-invasive, means not overwriting the bashrc conda init)

IAlibay commented 3 weeks ago

@mikemhenry can you weigh in on this?

RiesBen commented 3 weeks ago

apart from this comment, everything works really nice with the single file installer! could plan an rbfe network!

However, the unit tests are a mess! I wonder if a gufe version is not up to date, but I don't understand why the planning worked.

same for the conda-lock.

pytest result: 216 failed, 485 passed, 45 skipped, 1454 warnings, 51 errors in 314.05s (0:05:14)
RiesBen commented 3 weeks ago

will share an output file later.

many errors: TypeError: Can't instantiate abstract class BadMapper with abstract methods _defaults, _from_dict, _to_dict pydantic.v1.error_wrappers.ValidationError: 1 validation error for OpenMMSystemGeneratorFFSettings - AttributeError: 'list' object has no attribute 'values' AttributeError: 'OpenMMSystemGeneratorFFSettings' object has no attribute 'remove_com'

jameseastwood commented 3 weeks ago

I'm working from this, right? https://industrybenchmarks2024.readthedocs.io/en/latest/installation.html

jameseastwood commented 3 weeks ago

minor point: $ conda-lock install -n openfe conda-lock-openfe.yml doesn't run as-is because the actual filename includes the version number

jameseastwood commented 3 weeks ago

I find it a little confusing where/how the single file installer creates its conda environment, but that's fine. It works.

hannahbaumann commented 3 weeks ago

minor point: $ conda-lock install -n openfe conda-lock-openfe.yml doesn't run as-is because the actual filename includes the version number

I updated the file names (also for the single file installer) in this PR: https://github.com/OpenFreeEnergy/IndustryBenchmarks2024/pull/71