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Adds the functionality to output force and force gradient to the output in .h5 file, triggered using Lcheck=7#223

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ErolBa merged 6 commits intomasterfrom
force_output
Apr 4, 2025
Merged

Adds the functionality to output force and force gradient to the output in .h5 file, triggered using Lcheck=7#223
ErolBa merged 6 commits intomasterfrom
force_output

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@ErolBa ErolBa commented Apr 3, 2025

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@ErolBa ErolBa requested a review from smiet April 3, 2025 14:34
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ErolBa commented Apr 3, 2025

Something is wrong with the ci, getting error "package 'libhdf5-103' has no installation candidate"

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smiet commented Apr 3, 2025

Yep, I have a PR #222 that fixes this (newest version of ubuntu does not provide the older hdf5 version that the workflow had hard-coded). Give it a look and approve it, then I will merge...

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LGTM, let us run the tests to be sure. You can merge the fixed branch into this one to get them to run correctly.

$ git pull
$ git merge remove_findFFTW
$git push

should do the trick

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ErolBa commented Apr 4, 2025

Works well now, thanks for the help :)

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LGTM! Now that it passes the regression tests I am happy to approve

@ErolBa ErolBa merged commit 76ba363 into master Apr 4, 2025
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@ErolBa ErolBa deleted the force_output branch April 4, 2025 09:15
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2 participants