diff --git a/easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a.eb b/easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a.eb new file mode 100644 index 00000000000..9fad4ae5452 --- /dev/null +++ b/easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a.eb @@ -0,0 +1,49 @@ +easyblock = 'MesonNinja' + +name = 'xtb' +version = '6.6.0' + +homepage = 'https://xtb-docs.readthedocs.io' +description = """ xtb - An extended tight-binding semi-empirical program package. """ + +toolchain = {'name': 'foss', 'version': '2022a'} + +github_account = 'grimme-lab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}] + +patches = ['xtb-6.6.0-foss-2022a_fix-custom-libraries.patch'] + +checksums = [ + '1845a9ba71c7bdb414e14ef3dad676728c31a2a94b26303551da57704c78a3e3', # v6.6.0.tar.gz + # xtb-6.6.0-foss-2022a_fix-custom-libraries.patch + '4e2e21b13a8d71b6b5d29c586fb28423a0f9a9ad518ebdca18cf0fa0cf27bc6e', +] + +builddependencies = [ + ('Meson', '0.62.1'), + ('Ninja', '1.10.2'), + ('pkgconf', '1.8.0'), +] + +configopts = "-Dlapack='custom' " +configopts += "-Dcustom_libraries='flexiblas' " +configopts += "--buildtype release " + + +runtest = 'meson' +testopts = 'test -C %(builddir)s/easybuild_obj -t 60' # Ensure test don't timeout + +sanity_check_paths = { + 'files': ['bin/xtb', 'include/xtb.h'] + ['lib/libxtb.%s' % e for e in ('a', SHLIB_EXT)], + 'dirs': ['share'], +} + +sanity_check_commands = ["xtb --help"] + +modextravars = { + 'XTBHOME': '%(installdir)s', + 'XTBPATH': '%(installdir)s', +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a_fix-custom-libraries.patch b/easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a_fix-custom-libraries.patch new file mode 100644 index 00000000000..f2e22bd99f6 --- /dev/null +++ b/easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a_fix-custom-libraries.patch @@ -0,0 +1,26 @@ +From 2d82c0d639e77c12408244d1d0308dc322058b9c Mon Sep 17 00:00:00 2001 +From: Susi Lehtola +Date: Sat, 15 Apr 2023 19:10:19 +0300 +Subject: [PATCH] Restore support for custom lapack backend (#785) + +Signed-off-by: Susi Lehtola +--- + meson/meson.build | 5 +++++ + 1 file changed, 5 insertions(+) + +diff --git a/meson/meson.build b/meson/meson.build +index 16bba9983..7c3192780 100644 +--- a/meson/meson.build ++++ b/meson/meson.build +@@ -146,6 +146,11 @@ elif lapack_vendor == 'openblas' + lib_deps += lapack_dep + endif + ++elif lapack_vendor == 'custom' ++ foreach lib: get_option('custom_libraries') ++ lib_deps += fc.find_library(lib) ++ endforeach ++ + else + lapack_dep = dependency('lapack', required: false) + if not lapack_dep.found()