Merge pull request easybuilders#20071 from branfosj/20240308151646_ne…

…w_pr_DFT-D4360

{chem}[intel/2022a] DFT-D4 v3.6.0

easybuild/easyconfigs/d/DFT-D4/DFT-D4-3.6.0-intel-2022a.eb

@@ -0,0 +1,42 @@
+easyblock = 'MesonNinja'
+
+name = 'DFT-D4'
+version = '3.6.0'
+
+homepage = 'https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4'
+description = """Generally Applicable Atomic-Charge Dependent London Dispersion Correction."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+
+source_urls = ['https://github.com/dftd4/dftd4/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+patches = ['DFT-D4-3.2.0-remove_module_id.patch']
+checksums = [
+    {'v3.6.0.tar.gz': '0e3e8d5f9e9e5414b9979967c074c953706053832e551d922c27599e7324bace'},
+    {'DFT-D4-3.2.0-remove_module_id.patch': '8c3c81338cb57972580e4cf3db307aa2e44b8b3f6d1ba7ae24fa9d807490a93b'},
+]
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+    ('Ninja', '1.10.2'),
+    ('Meson', '0.62.1'),
+    ('pkgconf', '1.8.0'),
+]
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('mstore', '0.2.0'),
+    ('mctc-lib', '0.3.1'),
+    ('multicharge', '0.2.0'),
+]
+
+configopts = '-Dpython=true -Dapi_v2=true'
+
+sanity_check_paths = {
+    'files': ['bin/dftd4', 'lib/libdftd4.a', 'lib/libdftd4.%s' % SHLIB_EXT, 'include/dftd4.mod'],
+    'dirs': [],
+}
+
+sanity_check_commands = ["dftd4 --version"]
+
+moduleclass = 'chem'

easybuild/easyconfigs/m/multicharge/multicharge-0.2.0-iimkl-2022a.eb

@@ -0,0 +1,41 @@
+# Author: J. Sassmannshausen (Imperial College London/UK)
+
+easyblock = 'CMakeNinja'
+
+name = 'multicharge'
+version = '0.2.0'
+
+homepage = 'https://github.com/grimme-lab/multicharge'
+description = """Electronegativity equilibration model for atomic partial charges."""
+
+toolchain = {'name': 'iimkl', 'version': '2022a'}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['953e2ace2f4035b1fa8ecf680f90b5ce6ad5caae17c8d8ccbc2578b92b69d3e7']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+    ('Ninja', '1.10.2'),
+]
+
+dependencies = [
+    ('mctc-lib', '0.3.1'),
+    ('mstore', '0.2.0'),
+]
+
+configopts = '-DBLAS_LIBRARIES="-lmkl_sequential -lmkl_intel_lp64 -lmkl_core" '
+configopts += '-DLAPACK_LIBRARIES="-lmkl_sequential -lmkl_intel_lp64 -lmkl_core" '
+
+sanity_check_paths = {
+    'files': ['bin/multicharge', 'lib/libmulticharge.a'],
+    'dirs': ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'],
+}
+
+sanity_check_commands = ["multicharge --help"]
+
+# run suite of tests with ctest
+runtest = True
+
+moduleclass = 'chem'