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bug with v2.0? #58

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mikemhenry opened this issue Sep 25, 2024 · 7 comments
Closed

bug with v2.0? #58

mikemhenry opened this issue Sep 25, 2024 · 7 comments

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@mikemhenry
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This used to work in my CI, but with the 2.0 release it breaks now:

/home/runner/.local/bin/micromamba create -y -r /home/runner/micromamba -f environment.yml -n openfe_env python=3.10 pydantic=>1 --log-level warning --rc-file /home/runner/work/_temp/setup-micromamba/.condarc
  critical libmamba Error parsing version ">1". Version contains invalid characters in >1.

Not sure if this is a bug or if I was abusing micromamba syntax. When I pinned the version back to 1.5.6-0 it worked again.

Link to failed CI job: https://github.com/OpenFreeEnergy/openfe/actions/runs/11041820242/job/30672921965

@pavelzw
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pavelzw commented Sep 26, 2024

You should probably open an issue in the main mamba repo instead

@jjerphan
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Thank you for opening this issue.

The problem you are observing has been fixed in a release candidate of 2.0.

I cannot reproduce the issue with micromamba 2.0 from conda-forge or from setup-micromamba.

The problem is likely due to an integration issue between setup-micromamba and micromamba-releases which picks a previous release candidate instead of 2.0.0.

We are inspecting this issue.

@jjerphan
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For now, explicitly setting the version of micromamba (fetched from micromamba-release) that setup-micromamba uses fixes the problem.

This can be done with:

      - name: Setup micromamba
        uses: mamba-org/[email protected]
        with:
          micromamba-version: '2.0.0-0'

@breakbotz
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breakbotz commented Sep 26, 2024

I believe I'm running into the same (or similar) parsing issue when creating a micromamba environment via CLI (using latest version of micromamba):

micromamba env create --yes --file environment.yml results in:

    The following packages are incompatible
    ├─ aiohttp ~= does not exist (perhaps a typo or a missing channel);
    ├─ anthropic ~= does not exist (perhaps a typo or a missing channel);
    ├─ fluxus ~= does not exist (perhaps a typo or a missing channel);
    ├─ gamma-pytools ~= does not exist (perhaps a typo or a missing channel);
    ├─ google-generativeai ~= does not exist (perhaps a typo or a missing channel);
    ├─ graphviz ~= does not exist (perhaps a typo or a missing channel);
    ├─ groq ~= does not exist (perhaps a typo or a missing channel);
    ├─ ipywidgets ~= does not exist (perhaps a typo or a missing channel);
    ├─ jupyterlab ~= does not exist (perhaps a typo or a missing channel);
... list continues for basically every dependency listed in my environment.yaml which has not changed in months

@jjerphan
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Hi @breakbotz,

Can you open an issue on mamba-org/mamba so that we can reproduce and fix the error? Thank you.

@breakbotz
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Hi @breakbotz,

Can you open an issue on mamba-org/mamba so that we can reproduce and fix the error? Thank you.

Created mamba-org/mamba#3472

@SylvainCorlay
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Closing as it was not related to mamba but to GitHub action picking up a pre-release rather than 2.0.

mikemhenry added a commit to choderalab/openmmtools that referenced this issue Oct 3, 2024
#735)

* [WIP] Using the robust solver for pyMBAR - avoiding convergence Failures.

## Description
In this PR, we would like to propose switching the default solver, if pyMBAR > 4.0.0, such we have an improved convergence rate at the cost of minimal more time. -> less errors thrown. 

## Todos
- [ ] Implement feature / fix bug
- [ ] Add [tests](https://github.com/choderalab/openmmtools/tree/master/openmmtools/tests)
- [ ] Update [documentation](https://github.com/choderalab/openmmtools/tree/master/docs) as needed
- [ ] Update [changelog](https://github.com/choderalab/openmmtools/blob/master/docs/releasehistory.rst) to summarize changes in behavior, enhancements, and bugfixes implemented in this PR

## Status
- [ ] Ready to go

## Changelog message
```

```

* bump ci

* doing this a different way

* use Version to compare versions

* fix micromamba, see mamba-org/micromamba-releases#58

* fix version check

* forgot how we import pymbar in this package

* pymbar 3 stores version differently

* added test from pymbar issue 419

* re-run flaky tests

* check to see if we get an expected value

* Add some tol

* use pytest.approx to make @IAlibay happy ;)

* update the doc strings to explain where the file came from

---------

Co-authored-by: Mike Henry <[email protected]>
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