From 37f8ec17036e9d862363600185d211566f0a1d53 Mon Sep 17 00:00:00 2001 From: Georgios Kafanas Date: Thu, 29 Jan 2026 23:30:50 +0100 Subject: [PATCH 1/3] [BUGFIX:GROMACS] Build with `gmxapi` distributed with the GROMACS source code The gmxapi from PyPI is replaced with the version distributed with GROMACS. The version in GROMACS source code is slightly newer. The version number mentioned in the TOML file is out of date. The correct number is located in: python_packaging/gmxapi/src/gmxapi/version.py This commit also patches the TOML file to ensure that the package number in the Python environment is the same as the package number in `version.py`. --- .../GROMACS-2024.1-fix-gmxapi-version.patch | 15 +++++++++++++ .../g/GROMACS/GROMACS-2024.1-foss-2023b.eb | 20 ++++++++++-------- .../GROMACS-2024.3-foss-2023b-PLUMED-2.9.2.eb | 18 +++++++++------- .../g/GROMACS/GROMACS-2024.3-foss-2023b.eb | 19 ++++++++++------- ...4.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb | 18 +++++++++------- .../GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb | 18 +++++++++------- .../GROMACS-2024.4-foss-2023b-PLUMED-2.9.2.eb | 15 ++++++++----- .../g/GROMACS/GROMACS-2024.4-foss-2023b.eb | 18 +++++++++------- .../g/GROMACS/GROMACS-2025.2-foss-2025a.eb | 21 +++++++++---------- .../g/GROMACS/GROMACS-2025.2-foss-2025b.eb | 21 +++++++++---------- .../g/GROMACS/GROMACS-2025.2-lfoss-2025b.eb | 16 +++++++------- .../g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb | 21 +++++++++---------- .../g/GROMACS/GROMACS-2025.3-foss-2025b.eb | 21 +++++++++---------- 13 files changed, 139 insertions(+), 102 deletions(-) create mode 100644 easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-fix-gmxapi-version.patch 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@@ +Version information is located in file: /python_packaging/gmxapi/src/gmxapi/version.py + +This patch overrides the outdated data in the TOML file.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..88a1eb7ead0e 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb @@ -71,18 +71,20 @@ dependencies = [ exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('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-2024.1.tar.gz', + ('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': ['937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'], - }), + 'checksums': [ + {'gromacs-2024.1.tar.gz': '937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'}, + {'GROMACS-2024.1-fix-gmxapi-version.patch': + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + ], + }), ] moduleclass = 'bio' 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..6e1a2955e889 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 +73,19 @@ 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', { - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + ('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': [ + {'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..420d028d1c6e 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 +65,19 @@ dependencies = [ exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], -} +_gmxapi_source_version = version exts_list = [ - ('gmxapi', '0.4.2', { - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + ('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': [ + {'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..e62660044e04 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 +78,19 @@ 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', { - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + ('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': [ + {'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..7530b6813b6c 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 +71,19 @@ 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', { - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + ('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': [ + {'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..dd63b4df8b22 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 +69,19 @@ 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', { - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', - 'checksums': ['c746c6498c73a75913d7fcb01c13cc001d4bcb82999e9bf91d63578565ed1a1f'], + ('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': [ + {'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..697e6787606e 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb @@ -70,21 +70,20 @@ 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', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + ('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'}, ], - }), + }), ] moduleclass = 'bio' 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..16ac87aab3ed 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb @@ -70,21 +70,20 @@ 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', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + ('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'}, ], - }), + }), ] moduleclass = 'bio' 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..c27004fe2894 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb @@ -73,21 +73,20 @@ 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', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + ('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'}, ], - }), + }), ] moduleclass = 'bio' 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..6cd989172149 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb @@ -71,21 +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', { - 'patches': ['GROMACS-2025.2_gmxapi-remove-builddependencies.patch'], - 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + - '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', + ('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'}, ], - }), + }), ] moduleclass = 'bio' From ea1e4b2b47d03052b801b3ae7b3a9f1248751a6e Mon Sep 17 00:00:00 2001 From: Georgios Kafanas Date: Fri, 30 Jan 2026 10:41:59 +0100 Subject: [PATCH 2/3] Fix style errors --- .../easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb | 7 ++++--- .../g/GROMACS/GROMACS-2024.3-foss-2023b-PLUMED-2.9.2.eb | 5 +++-- .../easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb | 5 +++-- .../GROMACS-2024.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb | 5 +++-- .../g/GROMACS/GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb | 5 +++-- .../easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb | 5 +++-- .../easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb | 7 ++++--- .../easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb | 7 ++++--- .../easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb | 7 ++++--- .../easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb | 7 ++++--- 10 files changed, 35 insertions(+), 25 deletions(-) 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 88a1eb7ead0e..e1f8f1046088 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb @@ -76,15 +76,16 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2024.1.tar.gz': '937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], - }), + }), ] moduleclass = 'bio' 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 6e1a2955e889..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 @@ -78,13 +78,14 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2024.3.tar.gz': 'bbda056ee59390be7d58d84c13a9ec0d4e3635617adf2eb747034922cba1f029'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + '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 420d028d1c6e..8f2a51fb891d 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.3-foss-2023b.eb @@ -70,13 +70,14 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2024.3.tar.gz': 'bbda056ee59390be7d58d84c13a9ec0d4e3635617adf2eb747034922cba1f029'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], }), ] 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 e62660044e04..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 @@ -83,13 +83,14 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + '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 7530b6813b6c..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 @@ -76,13 +76,14 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + '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 dd63b4df8b22..ea071725acc8 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2024.4-foss-2023b.eb @@ -74,13 +74,14 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2024.4.tar.gz': 'ac618ece2e58afa86b536c5a2c4fcb937f0760318f12d18f10346b6bdebd86a8'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + '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 697e6787606e..d1eb4e581cee 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025a.eb @@ -75,15 +75,16 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], - }), + }), ] moduleclass = 'bio' 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 16ac87aab3ed..8a11039dafc0 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-foss-2025b.eb @@ -75,15 +75,16 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], - }), + }), ] moduleclass = 'bio' 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 c27004fe2894..2d358f5be25d 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2-lmpflf-2025b.eb @@ -78,15 +78,16 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2025.2.tar.gz': '0df09f9d45a99ef00e66b9baa9493a27e906813763a3b6c7672217c66b43ea11'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], - }), + }), ] moduleclass = 'bio' 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 6cd989172149..06045cf2498b 100644 --- a/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb +++ b/easybuild/easyconfigs/g/GROMACS/GROMACS-2025.3-foss-2025b.eb @@ -76,15 +76,16 @@ _gmxapi_source_version = version exts_list = [ ('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" && ', + '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': [ {'gromacs-2025.3.tar.gz': '8bdfca0268f3f10a7ca3c06e59b62f73ea02420c67211c0ff3912f32d7833c65'}, {'GROMACS-2024.1-fix-gmxapi-version.patch': - 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, + 'df30b21352a26d8e01d693e2822db0ea45015c23f900a6ceb68522d44e6e790c'}, ], - }), + }), ] moduleclass = 'bio' From cb444797e61daed86d1e83d5e71998328bad5d00 Mon Sep 17 00:00:00 2001 From: Georgios Kafanas Date: Wed, 18 Feb 2026 12:28:39 +0100 Subject: [PATCH 3/3] Remove configuration script patch as it is no longer used --- ...2025.2_gmxapi-remove-builddependencies.patch | 17 ----------------- 1 file changed, 17 deletions(-) delete mode 100644 easybuild/easyconfigs/g/GROMACS/GROMACS-2025.2_gmxapi-remove-builddependencies.patch 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 -