Merge pull request #312 from Lumi-supercomputer/DFTD4_25.03

Dftd4 25.03

Author: klust

easybuild/easyconfigs/d/DFTD4/DFTD4-3.7.0-cpeGNU-25.03.eb

@@ -0,0 +1,60 @@
+easyblock = 'MesonNinja'
+
+name = 'DFTD4'
+version = '3.7.0'
+
+homepage= 'https://github.com/dftd4/dftd4'
+
+whatis = [
+    'Description: DFTD4: Generally Applicable Atomic-Charge Dependent London Dispersion Correction'
+]
+
+description = """
+Generally Applicable Atomic-Charge Dependent London Dispersion Correction.
+
+Citation
+========
+The authors of the package ask to always cite the following papers:
+
+Eike Caldeweyher, Christoph Bannwarth and Stefan Grimme, J. Chem. Phys., 2017,
+147, 034112. DOI: 10.1063/1.4993215
+
+Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian
+Spicher, Christoph Bannwarth and Stefan Grimme, J. Chem Phys, 2019, 150, 154122.
+DOI: 10.1063/1.5090222 chemrxiv: 10.26434/chemrxiv.7430216
+
+Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert and Stefan Grimme, Phys. Chem.
+Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
+chemrxiv: 10.26434/chemrxiv.10299428
+
+License
+=======
+This project is free software: you can redistribute it and/or modify it under the
+terms of the Lesser GNU General Public License as published by the Free Software
+Foundation, either version 3 of the License, or (at your option) any later version.
+
+
+"""
+
+toolchain = {'name': 'cpeGNU', 'version': '25.03'}
+
+source_urls = ['https://github.com/dftd4/dftd4/releases/download/v3.7.0/']
+sources = ['dftd4-3.7.0.tar.xz']
+checksums = ['4e8749df6852bf863d5d1831780a2d30e9ac4afcfebbbfe5f6a6a73d06d6c6ee']
+
+builddependencies = [('buildtools-python', '%(toolchain_version)s', '-systemPython', True),('buildtools', '%(toolchain_version)s', '', True)]
+
+patches = ['DFTD4-3.7.0.patch']
+
+preconfigopts = 'export FC=ftn && export CC=cc &&'
+# Add API v2 for VASP compatibility
+configopts = '-Dlapack=custom -Dapi_v2=true'
+
+sanity_check_paths = {
+	'files' : ['bin/dftd4','lib/libdftd4.a','include/dftd4.h'],
+	'dirs' : ['bin','lib64','include']
+}
+
+sanity_check_commands = ["dftd4 --version"]
+
+moduleclass = 'chem'

easybuild/easyconfigs/d/DFTD4/DFTD4-3.7.0.patch

@@ -0,0 +1,64 @@
+diff -ruN dftd4-3.7.0.orig/config/meson.build dftd4-3.7.0/config/meson.build
+--- dftd4-3.7.0.orig/config/meson.build	2024-08-29 16:35:42.000000000 +0300
++++ dftd4-3.7.0/config/meson.build	2025-08-14 14:38:22.000000000 +0300
+@@ -108,16 +108,18 @@
+ elif lapack_vendor == 'custom'
+   custom_deps = []
+   libs = get_option('custom_libraries')
+-  if libs[0].startswith('-L')
+-    foreach lib: libs
+-      if lib != libs[0]
+-        custom_deps += fc.find_library(lib, dirs: libs[0].substring(2))
+-      endif
+-    endforeach
+-  else
+-    foreach lib: libs
+-      custom_deps += fc.find_library(lib)
+-    endforeach
++  if libs.length() > 0
++    if libs[0].startswith('-L')
++      foreach lib: libs
++        if lib != libs[0]
++          custom_deps += fc.find_library(lib, dirs: libs[0].substring(2))
++        endif
++      endforeach
++    else
++      foreach lib: libs
++        custom_deps += fc.find_library(lib)
++      endforeach
++    endif
+   endif
+   if (not fc.links('external dsytrs; call dsytrs(); end', dependencies: [custom_deps,omp_dep]))
+     error('Custom LAPACK libraries do not link')
+diff -ruN dftd4-3.7.0.orig/subprojects/multicharge/config/meson.build dftd4-3.7.0/subprojects/multicharge/config/meson.build
+--- dftd4-3.7.0.orig/subprojects/multicharge/config/meson.build	2024-08-29 16:25:54.000000000 +0300
++++ dftd4-3.7.0/subprojects/multicharge/config/meson.build	2025-08-14 14:56:53.000000000 +0300
+@@ -107,16 +107,18 @@
+ elif lapack_vendor == 'custom'
+   custom_deps = []
+   libs = get_option('custom_libraries')
+-  if libs[0].startswith('-L')
+-    foreach lib: libs
+-      if lib != libs[0]
+-        custom_deps += fc.find_library(lib, dirs: libs[0].substring(2))
+-      endif
+-    endforeach
+-  else
+-    foreach lib: libs
+-      custom_deps += fc.find_library(lib)
+-    endforeach
++  if libs.length() > 0
++    if libs[0].startswith('-L')
++      foreach lib: libs
++        if lib != libs[0]
++          custom_deps += fc.find_library(lib, dirs: libs[0].substring(2))
++        endif
++      endforeach
++    else
++      foreach lib: libs
++        custom_deps += fc.find_library(lib)
++      endforeach
++    endif
+   endif
+   if (not fc.links('external dsytrs; call dsytrs(); end', dependencies: [custom_deps,omp_dep]))
+     error('Custom LAPACK libraries do not link')