{chem}[foss/2024a] Environ v3.1, QuantumESPRESSO v7.4 w/ Environ 3.1#22365
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yqshao wants to merge 3 commits intoeasybuilders:developfrom
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{chem}[foss/2024a] Environ v3.1, QuantumESPRESSO v7.4 w/ Environ 3.1#22365yqshao wants to merge 3 commits intoeasybuilders:developfrom
yqshao wants to merge 3 commits intoeasybuilders:developfrom
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Test report by @yqshao |
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Let's get #22345 merged first, so we can "clean up" this PR afterwards... |
boegel
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@boegelbot please test @ jsc-zen3 |
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@boegel: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
Test results coming soon (I hope)... Details- notification for comment with ID 2702185824 processed Message to humans: this is just bookkeeping information for me, |
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Test report by @boegelbot |
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Test report by @yqshao |
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@boegel this is good to go right? |
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Test report by @Crivella Tests |
Crivella
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Jun 30, 2025
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Changes to use the same convention as in https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb
This allows us to control the checksums of all the required dependencies
| ('M4', '1.4.19'), | ||
| ('CMake', '3.29.3'), | ||
| ('pkgconf', '2.2.0'), | ||
| ('Environ', '3.1', None, ('foss', '2024a')), |
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Suggested change
| ('Environ', '3.1', None, ('foss', '2024a')), | |
| ('Environ', '3.1'), |
Does not need to be specified
| "source_urls": ["https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s"], | ||
| }, | ||
| { | ||
| "filename": "lapack-%s.tar.gz" % local_lapack_hash, |
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| "filename": "lapack-%s.tar.gz" % local_lapack_hash, | |
| "filename": f"lapack-{local_lapack_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "mbd-%s.tar.gz" % local_mbd_hash, |
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| "filename": "mbd-%s.tar.gz" % local_mbd_hash, | |
| "filename": f"mbd-{local_mbd_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "devxlib-%s.tar.gz" % local_devxlib_hash, |
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| "filename": "devxlib-%s.tar.gz" % local_devxlib_hash, | |
| "filename": f"devxlib-{local_devxlib_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "d3q-%s.tar.gz" % local_d3q_hash, |
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| "filename": "d3q-%s.tar.gz" % local_d3q_hash, | |
| "filename": f"d3q-{local_d3q_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "fox-%s.tar.gz" % local_fox_hash, |
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| "filename": "fox-%s.tar.gz" % local_fox_hash, | |
| "filename": f"fox-{local_fox_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "qe-gipaw-%s.tar.gz" % local_qe_gipaw_hash, |
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| "filename": "qe-gipaw-%s.tar.gz" % local_qe_gipaw_hash, | |
| "filename": f"qe-gipaw-{local_qe_gipaw_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "pw2qmcpack-%s.tar.gz" % local_qmcpack_hash, |
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| "filename": "pw2qmcpack-%s.tar.gz" % local_qmcpack_hash, | |
| "filename": f"pw2qmcpack-{local_qmcpack_hash[:8]}.tar.xz", |
| }, | ||
| }, | ||
| { | ||
| "filename": "wannier90-%s.tar.gz" % local_w90_hash, |
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| "filename": "wannier90-%s.tar.gz" % local_w90_hash, | |
| "filename": f"wannier90-{local_w90_hash[:8]}.tar.xz", |
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| checksums = [ | ||
| 'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104', | ||
| None, None, None, None, None, None, None, None, | ||
| '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923', | ||
| 'e11ac954fa2289a3b453e86871a819a78972e94681f08425ec35dc51a908f7d2', | ||
| ] |
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Suggested change
| checksums = [ | |
| 'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104', | |
| None, None, None, None, None, None, None, None, | |
| '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923', | |
| 'e11ac954fa2289a3b453e86871a819a78972e94681f08425ec35dc51a908f7d2', | |
| ] | |
| checksums = [ | |
| {'q-e-qe-7.4.tar.gz': | |
| 'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104'}, | |
| {'lapack-12d82539.tar.xz': | |
| '88aea5bca5e730e99fda0a5b9d677d6036c7dd82874e0deaed5cccef1f880111'}, | |
| {'mbd-89a3cc19.tar.xz': | |
| 'd026bf0e9334874670a23cd854f445baac003d4f099afa46bab667bc67abb450'}, | |
| {'devxlib-a6b89ef7.tar.xz': | |
| '0a9b7e5350f44017a2390c85176d1683c6ecec0e4b716a59d727f7650f16e807'}, | |
| {'d3q-808acbaf.tar.xz': | |
| '8e42c946c33b90094ad16c3fd545f00a6801958880dfc5e5274759126a4b193c'}, | |
| {'fox-3453648e.tar.xz': | |
| 'c8c55cdf9eb2709aebac86a58f936480ee66438dffd3d65c6a35ca7771c031b3'}, | |
| {'qe-gipaw-9b2ae1a4.tar.xz': | |
| '29e6edfda8ee71c12683b1dfce4a29c5fff8aa9046b0a8085441dce01d084475'}, | |
| {'pw2qmcpack-f72ab25f.tar.xz': | |
| 'bc9513c4901ec2469d56b8a6b66f56878cb13e3bc7fbcdc5dba0ca6dad880ab9'}, | |
| {'wannier90-1d6b1873.tar.xz': | |
| '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'}, | |
| {'QuantumESPRESSO-7.4-d3q.patch': | |
| '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923'}, | |
| {'QuantumESPRESSO-7.4-parallel-symmetrization.patch': | |
| 'e11ac954fa2289a3b453e86871a819a78972e94681f08425ec35dc51a908f7d2'}, | |
| ] |
Contributor
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I think this is fine to go in with the suffix, after the checksums are readded. |
Crivella
reviewed
Jun 30, 2025
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| patches = [ | ||
| { | ||
| 'name': 'QuantumESPRESSO-7.4-d3q.patch', | ||
| 'sourcepath': '../' # Needed as patches are normally applied to the first `finalpath` directory | ||
| }, | ||
| { | ||
| 'name': 'QuantumESPRESSO-7.4-parallel-symmetrization.patch', | ||
| }, | ||
| ] |
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| patches = [ | |
| { | |
| 'name': 'QuantumESPRESSO-7.4-d3q.patch', | |
| 'sourcepath': '../' # Needed as patches are normally applied to the first `finalpath` directory | |
| }, | |
| { | |
| 'name': 'QuantumESPRESSO-7.4-parallel-symmetrization.patch', | |
| }, | |
| ] | |
| patches = [ | |
| # sourcepath needed for patches applied outside the first `finalpath` directory | |
| {'name': 'QuantumESPRESSO-7.4-d3q.patch', 'sourcepath': '../'}, | |
| {'name': 'QuantumESPRESSO-7.4-parallel-symmetrization.patch'}, | |
| ] |
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Adds Environ and QuantumESPRESSSO with Environ support, this also includes (depends on) patch in #22345. Only standard QuantumESPRESSO test here, not sure how to include test suites from Environ.