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pm-blanco merged 5 commits into from
Jun 27, 2025
Merged

General maintenance tasks #134

pm-blanco merged 5 commits into from
Jun 27, 2025

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@jngrad jngrad commented Jun 26, 2025

Improve samples workflow runtime, add conda support, and fix a few bugs.

jngrad added 4 commits June 26, 2025 13:46
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Improve documentation
61edfa4 
Remove superfluous print statements, or convert them to docstrings
that unittest can print in verbose mode. Add copyright headers.
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Customize CTest framework
d7db858
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Bugfixes
24851bd
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Add conda support
8f6c700
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jngrad commented Jun 26, 2025

Samples workflow: run 15911024152.

@pm-blanco pm-blanco self-requested a review June 27, 2025 07:27
@pm-blanco pm-blanco added this to the pyMBE 1.0.0 milestone Jun 27, 2025
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pm-blanco requested changes Jun 27, 2025
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The issue with the compatibility with Python 10 needs to be fixed in this PR. The patch for relax_espresso_system for now solves the issue of the exponentially increasing value of gamma, but we should change that logic in a dedicated PR. I will take care of this last point immediately after we merge this PR. The rest looks OK to me.

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Seems that I approved the PR too quickly... the EESSI setup seems to be failing now.

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jngrad commented Jun 27, 2025

The GitHub Actions are failing due to actions/runner#3720 (workflow job 44919627814). It's happening at random: the workflow works in my fork. Let me restart the workflow here.

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jngrad commented Jun 27, 2025

Following the advice of the EESSI devs, I deleted the EESSI cache in pyMBE-dev/pyMBE/actions/caches. Workflows are running again, although it could also have been a temporary issue with the Ubuntu package mirrors.

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Backport enum.StrEnum for Python 3.10
22c893b 
Co-authored-by: Pablo M. Blanco <75744061+pm-blanco@users.noreply.github.com>
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I tested the new implementation with Python 3.10 both setting up the virtual environment with venv and with miniconda3 and it worked for me. Thank you for the maintenance and for the proposed fix.

@pm-blanco pm-blanco merged commit 582fd1c into pyMBE-dev:main Jun 27, 2025
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@jngrad jngrad deleted the maintenance branch June 27, 2025 13:03
@pm-blanco pm-blanco mentioned this pull request Jun 30, 2025
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