{chem}[gfbf/2022a] dftd4 v3.7.0, multicharge v0.3.0 w/ VASP

easybuild/easyconfigs/d/dftd4/dftd4-3.7.0-gfbf-2022a-VASP.eb

@@ -0,0 +1,51 @@
+# A. Domingo (Vrije Universiteit Brussel)
+# J. Sassmannshausen (Imperial College London/UK)
+# C. Willemyns  (Vrije Universiteit Brussel)
+
+easyblock = 'CMakeNinja'
+
+name = 'dftd4'
+version = '3.7.0'
+versionsuffix = '-VASP'
+
+homepage = 'https://dftd4.readthedocs.io'
+description = """
+The dftd4 project provides an implementation of the generally applicable, charge dependent
+London-dispersion correction, termed DFT-D4.
+"""
+
+toolchain = {'name': 'gfbf', 'version': '2022a'}
+
+github_account = 'dftd4'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['f00b244759eff2c4f54b80a40673440ce951b6ddfa5eee1f46124297e056f69c']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+    ('Ninja', '1.10.2'),
+]
+
+dependencies = [
+    ('mctc-lib', '0.3.1'),
+    ('mstore', '0.2.0'),
+    ('multicharge', '0.3.0'),
+]
+
+build_shared_libs = True
+
+# To use dftd4 in Vasp the compatibility layer for the 2.5.x API has to be enabled
+configopts = '-DWITH_BLAS=1 -DWITH_OpenMP=1 -DWITH_API_V2=ON'
+
+# run suite of tests with ctest
+test_cmd = 'ctest'
+runtest = ''
+
+sanity_check_paths = {
+    'files': ['bin/dftd4', 'lib/libdftd4.%s' % SHLIB_EXT, 'include/dftd4.h'],
+    'dirs': ['include/dftd4', 'lib/cmake', 'lib/pkgconfig'],
+}
+
+sanity_check_commands = ["dftd4 --help"]
+
+moduleclass = 'chem'

easybuild/easyconfigs/m/multicharge/multicharge-0.3.0-gfbf-2022a.eb

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+# 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': '2022a'}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['2fcc1f80871f404f005e9db458ffaec95bb28a19516a0245278cd3175b63a6b2']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+    ('Ninja', '1.10.2'),
+]
+
+dependencies = [
+    ('mctc-lib', '0.3.1'),
+    ('mstore', '0.2.0'),
+]
+
+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'