diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-fix-gmxapi-version.patch b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-fix-gmxapi-version.patch new file mode 100644 index 000000000000..10e8bbdb88a5 --- /dev/null +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-fix-gmxapi-version.patch @@ -0,0 +1,15 @@ +Version information is located in file: /python_packaging/gmxapi/src/gmxapi/version.py + +This patch overrides the outdated data in the TOML file. +diff -ruN gromacs-v2024.1.orig/python_packaging/gmxapi/pyproject.toml gromacs-v2024.1/python_packaging/gmxapi/pyproject.toml +--- gromacs-v2024.1.orig/python_packaging/gmxapi/pyproject.toml 2024-02-28 14:31:24.000000000 +0100 ++++ gromacs-v2024.1/python_packaging/gmxapi/pyproject.toml 2026-01-29 17:05:01.426362279 +0100 +@@ -4,7 +4,7 @@ + + [project] + name = "gmxapi" +-version = "0.4.1" ++version = "0.5.0a1" + description = "gmxapi Python interface for GROMACS." + readme = "README.rst" + license = { text = "GNU LESSER GENERAL PUBLIC LICENSE" } diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb index a3a2a4047f81..e1f8f1046088 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb @@ -71,17 +71,20 @@ dependencies = [ exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.5.0', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'source_tmpl': 'gromacs-2024.1.tar.gz', + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, 'start_dir': 'python_packaging/gmxapi', - 'checksums': ['937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'], + 'checksums': [ + {'gromacs-2024.1.tar.gz': '937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b-PLUMED-2.9.2.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b-PLUMED-2.9.2.eb index 9478939a3f1c..7eda15577114 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b-PLUMED-2.9.2.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b-PLUMED-2.9.2.eb @@ -73,15 +73,20 @@ ignore_plumed_version_check = True exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', + 'checksums': [ + {'gromacs-2024.3.tar.gz': 'bbda056ee59390be7d58d84c13a9ec0d4e3635617adf2eb747034922cba1f029'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb index 6bb128ef9b9b..8f2a51fb891d 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb @@ -65,16 +65,20 @@ dependencies = [ exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', + 'checksums': [ + {'gromacs-2024.3.tar.gz': 'bbda056ee59390be7d58d84c13a9ec0d4e3635617adf2eb747034922cba1f029'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] - moduleclass = 'bio' diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb index 4fbf5e48cf25..040177dc74da 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb @@ -78,15 +78,20 @@ ignore_plumed_version_check = True exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', + 'checksums': [ + {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb index 213a65b51792..89a16f3cd690 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb @@ -71,15 +71,20 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', + 'checksums': [ + {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-PLUMED-2.9.2.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-PLUMED-2.9.2.eb index 2a8e052996bb..4261846e8a0c 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-PLUMED-2.9.2.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b-PLUMED-2.9.2.eb @@ -77,15 +77,20 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', + 'checksums': [ + {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb index 814a98c9ce82..ea071725acc8 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb @@ -69,15 +69,20 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', + 'checksums': [ + {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb index c8e73fb68d26..d1eb4e581cee 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb @@ -70,19 +70,19 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', 'checksums': [ - {'gmxapi-0.4.2.tar.gz': 'c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'}, - {'GROMACS-2025.2_gmxapi-remove-builddependencies.patch': - 'd35eedea75167a88cd1c74df4c201b666ec9f8aef00f0fc6136380e36eb1e0e5'}, + {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb index 577ba5772937..8a11039dafc0 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb @@ -70,19 +70,19 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', 'checksums': [ - {'gmxapi-0.4.2.tar.gz': 'c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'}, - {'GROMACS-2025.2_gmxapi-remove-builddependencies.patch': - 'd35eedea75167a88cd1c74df4c201b666ec9f8aef00f0fc6136380e36eb1e0e5'}, + {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lfoss-2025b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lfoss-2025b.eb index fc29744c2c85..cc70fb81f631 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lfoss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lfoss-2025b.eb @@ -70,19 +70,19 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', 'checksums': [ - {'gmxapi-0.4.2.tar.gz': 'c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'}, - {'GROMACS-2025.2_gmxapi-remove-builddependencies.patch': - 'd35eedea75167a88cd1c74df4c201b666ec9f8aef00f0fc6136380e36eb1e0e5'}, + {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb index ec5805ab48b0..2d358f5be25d 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb @@ -73,19 +73,19 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', 'checksums': [ - {'gmxapi-0.4.2.tar.gz': 'c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'}, - {'GROMACS-2025.2_gmxapi-remove-builddependencies.patch': - 'd35eedea75167a88cd1c74df4c201b666ec9f8aef00f0fc6136380e36eb1e0e5'}, + {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], }), ] diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2_gmxapi-remove-builddependencies.patch b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2_gmxapi-remove-builddependencies.patch deleted file mode 100644 index 0e146204af35..000000000000 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2_gmxapi-remove-builddependencies.patch +++ /dev/null @@ -1,17 +0,0 @@ -Remove hard-dependencies on packaging and pybind11, -which are only required for the build, not the actual installation - -Author: Jan Reuter (JSC) - -diff --color -Naur gmxapi-0.4.2.orig/setup.cfg gmxapi-0.4.2/setup.cfg ---- gmxapi-0.4.2.orig/setup.cfg 2023-06-01 19:44:02.000000000 +0200 -+++ gmxapi-0.4.2/setup.cfg 2025-08-18 21:21:02.611944841 +0200 -@@ -16,8 +16,6 @@ - packages = find: - install_requires = - mpi4py -- packaging -- pybind11 - networkx>=2.0 - numpy>1.7 - diff --git a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb index 415b6a16f972..06045cf2498b 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb @@ -71,19 +71,19 @@ configopts = "-DGMX_TEST_TIMEOUT_FACTOR=3" exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], + ('gmxapi', '0.5.0a1', { + 'patches': ['GROMACS-2024.1-fix-gmxapi-version.patch'], 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + 'source_tmpl': 'gromacs-%s.tar.gz' % _gmxapi_source_version, + 'start_dir': 'python_packaging/gmxapi', 'checksums': [ - {'gmxapi-0.4.2.tar.gz': 'c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'}, - {'GROMACS-2025.2_gmxapi-remove-builddependencies.patch': - 'd35eedea75167a88cd1c74df4c201b666ec9f8aef00f0fc6136380e36eb1e0e5'}, + {'gromacs-2025.3.tar.gz': '8bdfca0268f3f10a7ca3c06e59b62f73ea02420c67211c0ff3912f32d7833c65'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], }), ]