Merge pull request #21245 from boegel/20240822202431_new_pr_xtb671

{chem}[gfbf/2023b] xtb v6.7.1

easybuild/easyconfigs/x/xtb/xtb-6.7.1-gfbf-2023b.eb

@@ -0,0 +1,50 @@
+easyblock = 'MesonNinja'
+
+name = 'xtb'
+version = '6.7.1'
+
+homepage = 'https://xtb-docs.readthedocs.io'
+description = """ xtb - An extended tight-binding semi-empirical program package. """
+
+toolchain = {'name': 'gfbf', 'version': '2023b'}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
+patches = [
+    'xtb-6.7.1_fix-tblite-pr1072.patch',
+    'xtb-6.7.1_fix-dftd4-test.patch',
+]
+checksums = [
+    {'xtb-6.7.1.tar.gz': '52506a689147cdb4695bf1c666158b6d6d6b31726fecaa5bf53af7f4e3f3d20d'},
+    {'xtb-6.7.1_fix-tblite-pr1072.patch': '1f10fef3e94c29926b1f632acc94c3ec92be861ee5c5139104194172726ffe68'},
+    {'xtb-6.7.1_fix-dftd4-test.patch': '340e7d5cbc6bbaf0c53d4d292f3624cd67455b7a817818fe2cc8d26f5c34864b'},
+]
+
+builddependencies = [
+    ('Meson', '1.2.3'),
+    ('Ninja', '1.11.1'),
+    ('pkgconf', '2.0.3'),
+]
+
+configopts = "-Dlapack='custom' "
+configopts += "-Dcustom_libraries='flexiblas' "
+configopts += "--buildtype release "
+
+runtest = 'meson'
+pretestopts = 'export OMP_NUM_THREADS=2 && '
+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'

easybuild/easyconfigs/x/xtb/xtb-6.7.1_fix-dftd4-test.patch

@@ -0,0 +1,20 @@
+fix for failing xtb test:
+ 72/148 dftd4 / param                           FAIL              1.85s   exit status 1
+
+from meson-logs/testlog.txt:
+# Testing: param
+  Starting rational-damping ... (1/1)
+       ... rational-damping [FAILED]
+  Message: Condition not fullfilled
+
+see https://github.com/grimme-lab/xtb/pull/1085
+diff --git a/subprojects/dftd4.wrap b/subprojects/dftd4.wrap
+index 46dc07ad9..e3e93f459 100644
+--- a/subprojects/dftd4.wrap
++++ b/subprojects/dftd4.wrap
+@@ -1,4 +1,4 @@
+ [wrap-git]
+ directory = dftd4
+ url = https://github.com/dftd4/dftd4
+-revision = v3.5.0
++revision = v3.6.0