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use the included gmxapi for GROMACS 2024.1 #20522

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Merged
SebastianAchilles merged 3 commits into from
May 14, 2024
Merged

use the included gmxapi for GROMACS 2024.1 #20522

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3882e66
bump gmxapi version to 0.5.0 and use correct gromacs source tarball
bedroge May 14, 2024
43fca17
Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…
bedroge May 14, 2024
e5861a0
replace scikit-build by scikit-build-core
bedroge May 14, 2024
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8 changes: 4 additions & 4 deletions easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,7 @@ checksums = [

builddependencies = [
('CMake', '3.27.6'),
('scikit-build', '0.17.6'),
('scikit-build-core', '0.9.3'),
]

dependencies = [
Expand All @@ -74,12 +74,12 @@ exts_default_options = {
}

exts_list = [
('gmxapi', '0.4.2', {
('gmxapi', '0.5.0', {
'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
'source_tmpl': 'gromacs-2023.3.tar.gz',
'source_tmpl': 'gromacs-2024.1.tar.gz',
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@boegel boegel May 16, 2024

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@bedroge @ocaisa We should use %(version)s here to avoid running into this again in the future?

And a comment on how to determine the gmxapi version that is shipped with GROMACS

'start_dir': 'python_packaging/gmxapi',
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
'checksums': ['937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'],
}),
]

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