From d7f2247920cd6a3ec8da634167ec75774204b38e Mon Sep 17 00:00:00 2001 From: Pavel Tomanek Date: Thu, 8 Aug 2024 15:41:58 +0200 Subject: [PATCH 1/2] adding easyconfigs: MBX-1.1.0-foss-2023a.eb --- .../easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb | 52 +++++++++++++++++++ 1 file changed, 52 insertions(+) create mode 100644 easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb diff --git a/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb b/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb new file mode 100644 index 00000000000..e0ad4d59124 --- /dev/null +++ b/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb @@ -0,0 +1,52 @@ +easyblock = 'ConfigureMake' + +name = 'MBX' +version = '1.1.0' + +homepage = 'https://github.com/paesanilab/MBX' +description = "MBX is an energy and force calculator for data-driven many-body simulations" + +toolchain = {'name': 'foss', 'version': '2023a'} +toolchainopts = {'pic': True, 'openmp': True} + +source_urls = ['https://github.com/paesanilab/MBX/archive/'] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] +checksums = ['0f55f4950226defb46fd0814ad97f906ce4ffd6403af6817bd98cb3c68996692'] + +builddependencies = [('Autotools', '20220317')] +dependencies = [ + ('Python', '3.11.3'), + ('SciPy-bundle', '2023.07'), + ('GSL', '2.7'), +] + +buildininstalldir = True + +preconfigopts = 'echo HEEERE && echo %(installdir)s && export MBX_HOME=%(installdir)s && autoreconf -fi && ' + +configopts = '--enable-shared --enable-verbose CXX="$CXX"' + +prebuildopts = 'export MBX_HOME=%(installdir)s && ' + +preinstallopts = 'export MBX_HOME=%(installdir)s && ' + +maxparallel = 3 + +runtest = 'check' + +modextrapaths = {'PYTHONPATH': '%(name)s-%(version)s/plugins/python'} + +modextravars = {'MBX_HOME': '%(installdir)s'} + +sanity_check_paths = { + 'files': ['bin/mb_decomp', 'bin/optimize', 'bin/order_frames', 'bin/single_point', + 'lib/libmbx.a', 'lib/libmbx.%s' % SHLIB_EXT], + 'dirs': ['include', '%(name)s-%(version)s/plugins/python/mbx'], +} + +sanity_check_commands = [ + "optimize", + "python -c 'import mbx'", +] + +moduleclass = 'chem' From 25ee0adf01fc5e93c5d15408cb13a0d9b717a3f0 Mon Sep 17 00:00:00 2001 From: Pavel Tomanek Date: Fri, 9 Aug 2024 14:58:14 +0200 Subject: [PATCH 2/2] get rid of buildininstalldir --- .../easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb b/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb index e0ad4d59124..3f6da986d62 100644 --- a/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb +++ b/easybuild/easyconfigs/m/MBX/MBX-1.1.0-foss-2023a.eb @@ -20,28 +20,24 @@ dependencies = [ ('GSL', '2.7'), ] -buildininstalldir = True - -preconfigopts = 'echo HEEERE && echo %(installdir)s && export MBX_HOME=%(installdir)s && autoreconf -fi && ' +preconfigopts = 'export MBX_HOME=$PWD && autoreconf -fi && ' configopts = '--enable-shared --enable-verbose CXX="$CXX"' -prebuildopts = 'export MBX_HOME=%(installdir)s && ' - -preinstallopts = 'export MBX_HOME=%(installdir)s && ' +postinstallcmds = ["cp -a plugins %(installdir)s"] -maxparallel = 3 +maxparallel = 2 runtest = 'check' -modextrapaths = {'PYTHONPATH': '%(name)s-%(version)s/plugins/python'} +modextrapaths = {'PYTHONPATH': 'plugins/python'} modextravars = {'MBX_HOME': '%(installdir)s'} sanity_check_paths = { 'files': ['bin/mb_decomp', 'bin/optimize', 'bin/order_frames', 'bin/single_point', 'lib/libmbx.a', 'lib/libmbx.%s' % SHLIB_EXT], - 'dirs': ['include', '%(name)s-%(version)s/plugins/python/mbx'], + 'dirs': ['include', 'plugins/python/mbx', 'plugins/lammps/USER-MBX'], } sanity_check_commands = [