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Hi @meyersbs! I noticed that the following package(s) don't yet have maintainers:
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 openmmThank 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
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Everything looks fine at a glance, let me know how the testing goes.
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Haven't had a chance to test yet; looking like a Monday task at this point. |
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@adamjstewart LGTM; installed and tests passing |
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@spackbot fix style |
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Let me see if I can fix that for you! |
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I was able to run 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
I've updated the branch with style fixes. |
Head branch was pushed to by a user without write access
Co-authored-by: Adam J. Stewart <[email protected]>
* 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]>
Meld's documentation states that in order for the meldplugin to be built (C++/Cuda functionality), you need to run a few
makecommands. The previous spack package only installed the base python library.Notes:
[email protected]:)np.boolsyntax, so it needs an upper bound on py-numpyMAXFLOATwas refactored toFLT_MAX, but one file missed those changes -- fixed via a patch to meld -- not versioned yetThis was a team effort with @aweits and @qwertos