diff --git a/easybuild/easyconfigs/d/dftd4/dftd4-3.7.0-gfbf-2022a-VASP.eb b/easybuild/easyconfigs/d/dftd4/dftd4-3.7.0-gfbf-2022a-VASP.eb new file mode 100644 index 00000000000..8ef5a4cd729 --- /dev/null +++ b/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' diff --git a/easybuild/easyconfigs/m/multicharge/multicharge-0.3.0-gfbf-2022a.eb b/easybuild/easyconfigs/m/multicharge/multicharge-0.3.0-gfbf-2022a.eb new file mode 100644 index 00000000000..dce6ae8c801 --- /dev/null +++ b/easybuild/easyconfigs/m/multicharge/multicharge-0.3.0-gfbf-2022a.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': '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'