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Update and fix py-meldmd#35783

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adamjstewart merged 6 commits intospack:developfrom
meyersbs:meyersbs/py-meldmd
Mar 8, 2023
Merged

Update and fix py-meldmd#35783
adamjstewart merged 6 commits intospack:developfrom
meyersbs:meyersbs/py-meldmd

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@meyersbs meyersbs commented Mar 2, 2023

Meld's documentation states that in order for the meldplugin to be built (C++/Cuda functionality), you need to run a few make commands. The previous spack package only installed the base python library.

Notes:

  • Uses the deprecated (in [email protected]:) np.bool syntax, so it needs an upper bound on py-numpy
  • MAXFLOAT was refactored to FLT_MAX, but one file missed those changes -- fixed via a patch to meld -- not versioned yet

This was a team effort with @aweits and @qwertos

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spackbot-app bot commented Mar 2, 2023

Hi @meyersbs! I noticed that the following package(s) don't yet have maintainers:

  • openmm

Are you interested in adopting any of these package(s)? If so, simply add the following to the package class:

    maintainers("meyersbs")

If not, could you contact the developers of this package and see if they are interested? You can quickly see who has worked on a package with spack blame:

$ spack blame openmm

Thank you for your help! Please don't add maintainers without their consent.

You don't have to be a Spack expert or package developer in order to be a "maintainer," it just gives us a list of users willing to review PRs or debug issues relating to this package. A package can have multiple maintainers; just add a list of GitHub handles of anyone who wants to volunteer.

@adamjstewart adamjstewart self-assigned this Mar 2, 2023
adamjstewart
adamjstewart previously approved these changes Mar 2, 2023
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Everything looks fine at a glance, let me know how the testing goes.

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meyersbs commented Mar 3, 2023

Haven't had a chance to test yet; looking like a Monday task at this point.

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meyersbs commented Mar 6, 2023

@adamjstewart LGTM; installed and tests passing

@meyersbs meyersbs marked this pull request as ready for review March 6, 2023 19:57
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@spackbot fix style

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spackbot-app bot commented Mar 6, 2023

Let me see if I can fix that for you!

@adamjstewart adamjstewart enabled auto-merge (squash) March 6, 2023 20:21
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spackbot-app bot commented Mar 6, 2023

I was able to run spack style --fix for you!

spack style --fix
==> Running style checks on spack
  selected: isort, black, flake8, mypy
==> Modified files
  var/spack/repos/builtin/packages/openmm/package.py
  var/spack/repos/builtin/packages/py-meldmd/package.py
==> Running isort checks
  isort checks were clean
==> Running black checks
reformatted var/spack/repos/builtin/packages/py-meldmd/package.py
All done! ✨ 🍰 ✨
1 file reformatted, 1 file left unchanged.
  black checks were clean
==> Running flake8 checks
var/spack/repos/builtin/packages/py-meldmd/package.py:66: [E501] line too long (102 > 99 characters)
  flake8 found errors
==> Running mypy checks
Success: no issues found in 573 source files
  mypy checks were clean
Keep in mind that I cannot fix your flake8 or mypy errors, so if you have any you'll need to fix them and update the pull request. If I was able to push to your branch, if you make further changes you will need to pull from your updated branch before pushing again.

I've updated the branch with style fixes.

adamjstewart
adamjstewart previously approved these changes Mar 6, 2023
auto-merge was automatically disabled March 6, 2023 20:37

Head branch was pushed to by a user without write access

Co-authored-by: Adam J. Stewart <[email protected]>
@adamjstewart adamjstewart enabled auto-merge (squash) March 6, 2023 20:46
@adamjstewart adamjstewart merged commit 7610926 into spack:develop Mar 8, 2023
jmcarcell pushed a commit to key4hep/spack that referenced this pull request Apr 13, 2023
* Update/fix py-meldmd; update openmm

* Restrict filter_file based on openmm version

* Updates based on Adam's feedback

* [@spackbot] updating style on behalf of meyersbs

* Break up long filter_file

Co-authored-by: Adam J. Stewart <[email protected]>

---------

Co-authored-by: Adam J. Stewart <[email protected]>
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2 participants