fix dftd4 name, add multicharge and remove TOML-Fortran

easybuild/easyconfigs/d/DFTD4/DFTD4-3.7.0-foss-2023a.eb → easybuild/easyconfigs/d/dftd4/dftd4-3.7.0-foss-2023a.eb

@@ -1,9 +1,10 @@
 # A. Domingo (Vrije Universiteit Brussel)
 # J. Sassmannshausen (Imperial College London/UK)
+# C. Willemyns  (Vrije Universiteit Brussel)
 
 easyblock = 'CMakeNinja'
 
-name = 'DFTD4'
+name = 'dftd4'
 version = '3.7.0'
 
 homepage = 'https://dftd4.readthedocs.io'
@@ -28,7 +29,7 @@ builddependencies = [
 dependencies = [
     ('mctc-lib', '0.3.1'),
     ('mstore', '0.3.0'),
-    ('TOML-Fortran', '0.4.2'),
+    ('multicharge', '0.3.0'),
 ]
 
 build_shared_libs = True

easybuild/easyconfigs/m/multicharge/multicharge-0.3.0-gfbf-2023a.eb

@@ -0,0 +1,38 @@
+# Author: J. Sassmannshausen (Imperial College London/UK)
+
+easyblock = 'CMakeNinja'
+
+name = 'multicharge'
+version = '0.3.0'
+
+homepage = 'https://github.com/grimme-lab/multicharge'
+description = """Electronegativity equilibration model for atomic partial charges."""
+
+toolchain = {'name': 'gfbf', 'version': '2023a'}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('Ninja', '1.11.1'),
+    ('binutils', '2.40'),
+]
+
+dependencies = [
+    ('mctc-lib', '0.3.1'),
+    ('mstore', '0.3.0'),
+]
+
+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'