py-gpaw: new maintainers and package versions#361
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tldahlgren merged 30 commits intospack:developfrom Jul 30, 2025
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…al of distutils from the standard library in python 3.12.
…ailable in spack.
…I tests and is not needed (tested for versions 23.1.0 and later).
alikhamze
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@alalazo hate to tag you directly, but I wanted to see if we could get this merged? I realized I opened the original PR that you looked at 3 months ago! I want to add the spack installation method to the gpaw docs, but need more up to date versions to be available before I can. Thank you! |
tldahlgren
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Jul 22, 2025
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Confirmed most of the version-specific dependencies of the newest packages from the setup.py files located at:
- https://gitlab.com/gpaw/gpaw/-/blob/25.1.0/setup.py?ref_type=tags
- https://gitlab.com/gpaw/gpaw/-/blob/24.6.0/setup.py?ref_type=tags
There is no reason to add new, deprecated versions that have not been listed in the package already.
There are several comments regarding things to be tested or checked. Please test and check, as needed, and remove the comments.
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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 --fixI've updated the branch with style fixes. |
This reverts commit 66b5056.
…aw, so we'll keep them.
…'t need it and jobs can be run using `gpaw python` instead of `gpaw-python`.
…rs and mpi_library_dirs.
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Thanks for the review, Tamara! I think I've fixed everything. |
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CI is failing because ASE 3.25.0 is not available on spack. #849 will fix the issue and let the CI run, but I might just revert the commit (when I can do so--no way to do it through the website) to try and get this merged and make a separate PR for v25.7.0. |
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Looks like #849 did indeed fix the CI failure for @25.7.0! If there aren't any more issues, maybe we can get this merged before the v2025.8.0 release? |
hfbauman
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Aug 12, 2025
* Add myself and @Chronum94 as maintainers. * Update license, homepage, and pypi package. * Reorganize dependencies for clarity. * Add versions 23.6.1-25.1.0. * Add elpa variant. * Update dependencies for older versions to use when() context manager. * Limit versions 21.1.0 and lower to python 3.11 and lower due to removal of distutils from the standard library in python 3.12. * Replace format() with f-strings for readability. * Add elpa logic to the configuration writer. * Simplify siteconfig file writing. * Replace the fftw dependency with fftw-api and add some documenting comments. * Remove v1.3 and the associated patch because python 2 is no longer available in spack. * Update siteconfig writer to use fftw-api like the +fftw variant does. * Add openmp variant. * Mark all but the last two versions as deprecated. * Use defautl_args context manager for deprecating version. * Remove unneeded mpi compiler specification in config file. It broke CI tests and is not needed (tested for versions 23.1.0 and later). * Remove deprecated tag from newly added older versions. * [@spackbot] updating style on behalf of alikhamze * Revert "[@spackbot] updating style on behalf of alikhamze" This reverts commit 66b5056. * Manual style fixes since spackbot made merge conflicts in unrelated package files. * Remove comment about scalapack macros. They are used internally in gpaw, so we'll keep them. * Write PARALLEL mpi only for versions up to 19.8.1. Newer versions don't need it and jobs can be run using `gpaw python` instead of `gpaw-python`. * Add numpy_include only for @19.8.1 and remove python_include entirely. * Write parallel macro only for @19.8.1, no longer write mpi_include_dirs and mpi_library_dirs. * Restrict scipy and ase dependency versions for older gpaw versions. * Style fixes. * Add version 25.7.0 * Style fix. --------- Co-authored-by: alikhamze <alikhamze@users.noreply.github.com>
afzpatel
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Aug 12, 2025
* Add myself and @Chronum94 as maintainers. * Update license, homepage, and pypi package. * Reorganize dependencies for clarity. * Add versions 23.6.1-25.1.0. * Add elpa variant. * Update dependencies for older versions to use when() context manager. * Limit versions 21.1.0 and lower to python 3.11 and lower due to removal of distutils from the standard library in python 3.12. * Replace format() with f-strings for readability. * Add elpa logic to the configuration writer. * Simplify siteconfig file writing. * Replace the fftw dependency with fftw-api and add some documenting comments. * Remove v1.3 and the associated patch because python 2 is no longer available in spack. * Update siteconfig writer to use fftw-api like the +fftw variant does. * Add openmp variant. * Mark all but the last two versions as deprecated. * Use defautl_args context manager for deprecating version. * Remove unneeded mpi compiler specification in config file. It broke CI tests and is not needed (tested for versions 23.1.0 and later). * Remove deprecated tag from newly added older versions. * [@spackbot] updating style on behalf of alikhamze * Revert "[@spackbot] updating style on behalf of alikhamze" This reverts commit 66b5056. * Manual style fixes since spackbot made merge conflicts in unrelated package files. * Remove comment about scalapack macros. They are used internally in gpaw, so we'll keep them. * Write PARALLEL mpi only for versions up to 19.8.1. Newer versions don't need it and jobs can be run using `gpaw python` instead of `gpaw-python`. * Add numpy_include only for @19.8.1 and remove python_include entirely. * Write parallel macro only for @19.8.1, no longer write mpi_include_dirs and mpi_library_dirs. * Restrict scipy and ase dependency versions for older gpaw versions. * Style fixes. * Add version 25.7.0 * Style fix. --------- Co-authored-by: alikhamze <alikhamze@users.noreply.github.com>
mladenivkovic
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Aug 31, 2025
* Add myself and @Chronum94 as maintainers. * Update license, homepage, and pypi package. * Reorganize dependencies for clarity. * Add versions 23.6.1-25.1.0. * Add elpa variant. * Update dependencies for older versions to use when() context manager. * Limit versions 21.1.0 and lower to python 3.11 and lower due to removal of distutils from the standard library in python 3.12. * Replace format() with f-strings for readability. * Add elpa logic to the configuration writer. * Simplify siteconfig file writing. * Replace the fftw dependency with fftw-api and add some documenting comments. * Remove v1.3 and the associated patch because python 2 is no longer available in spack. * Update siteconfig writer to use fftw-api like the +fftw variant does. * Add openmp variant. * Mark all but the last two versions as deprecated. * Use defautl_args context manager for deprecating version. * Remove unneeded mpi compiler specification in config file. It broke CI tests and is not needed (tested for versions 23.1.0 and later). * Remove deprecated tag from newly added older versions. * [@spackbot] updating style on behalf of alikhamze * Revert "[@spackbot] updating style on behalf of alikhamze" This reverts commit 66b5056. * Manual style fixes since spackbot made merge conflicts in unrelated package files. * Remove comment about scalapack macros. They are used internally in gpaw, so we'll keep them. * Write PARALLEL mpi only for versions up to 19.8.1. Newer versions don't need it and jobs can be run using `gpaw python` instead of `gpaw-python`. * Add numpy_include only for @19.8.1 and remove python_include entirely. * Write parallel macro only for @19.8.1, no longer write mpi_include_dirs and mpi_library_dirs. * Restrict scipy and ase dependency versions for older gpaw versions. * Style fixes. * Add version 25.7.0 * Style fix. --------- Co-authored-by: alikhamze <alikhamze@users.noreply.github.com>
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This PR modifies the
py-gpawpackage with the following changes:This is a manually replicated PR of spack/spack#50563 , which the migrate tool failed to handle.