Merge pull request easybuilders#20505 from branfosj/20240510093308_ne…

…w_pr_CREST301

{chem}[gfbf/2022b] CREST v3.0.1, xtb v6.6.1

easybuild/easyconfigs/c/CREST/CREST-3.0.1-gfbf-2022b.eb

@@ -0,0 +1,47 @@
+easyblock = 'CMakeMake'
+
+name = 'CREST'
+version = '3.0.1'
+
+homepage = 'https://xtb-docs.readthedocs.io/en/latest/crest.html'
+description = """CREST is an utility/driver program for the xtb program. Originally it was designed
+ as conformer sampling program, hence the abbreviation Conformer–Rotamer Ensemble Sampling Tool,
+ but now offers also some utility functions for calculations with the GFNn–xTB methods. Generally
+ the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb
+ program) and tool for the creation and analysation of structure ensembles.
+"""
+
+toolchain = {'name': 'gfbf', 'version': '2022b'}
+toolchainopts = {'opt': True}
+
+sources = [{
+    'filename': SOURCE_TAR_GZ,
+    'git_config': {
+        'url': 'https://github.com/crest-lab',
+        'repo_name': 'crest',
+        'tag': 'v%s' % version,
+        'recursive': True,
+    },
+}]
+checksums = [None]
+
+builddependencies = [('CMake', '3.24.3')]
+
+dependencies = [
+    ('dftd4', '3.4.0'),
+    ('mctc-lib', '0.3.1'),
+    ('mstore', '0.2.0'),
+    ('multicharge', '0.2.0'),
+    ('xtb', '6.6.1'),
+]
+
+runtest = "test"
+
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s'],
+    'dirs': [],
+}
+
+sanity_check_commands = ["crest -h", "crest --cite"]
+
+moduleclass = 'chem'

easybuild/easyconfigs/x/xtb/xtb-6.6.1-gfbf-2022b.eb

@@ -0,0 +1,41 @@
+easyblock = 'MesonNinja'
+
+name = 'xtb'
+version = '6.6.1'
+
+homepage = 'https://xtb-docs.readthedocs.io'
+description = """ xtb - An extended tight-binding semi-empirical program package. """
+
+toolchain = {'name': 'gfbf', 'version': '2022b'}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]
+checksums = ['df9a9fbcbf685a94ba6e1a97a6fe6a8530227ea380a1507cb758e72907542dfe']
+
+builddependencies = [
+    ('Meson', '0.64.0'),
+    ('Ninja', '1.11.1'),
+    ('pkgconf', '1.9.3'),
+]
+
+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'