From a8cae9bcaf1150ae78d991eefd83bc57061ea8fb Mon Sep 17 00:00:00 2001 From: Simon Branford Date: Thu, 12 Dec 2024 16:28:29 +0000 Subject: [PATCH 1/2] update homepage for DFTB+ --- easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb | 4 +--- easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb | 6 +----- 2 files changed, 2 insertions(+), 8 deletions(-) diff --git a/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb b/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb index 5711e31168d..dd4cc9c4f69 100644 --- a/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb +++ b/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb @@ -3,7 +3,7 @@ easyblock = 'CMakeMake' name = 'DFTB+' version = '21.1' -homepage = 'https://www.dftb-plus.info' +homepage = 'https://www.dftbplus.org/' description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been developed for the DFTB @@ -77,6 +77,4 @@ sanity_check_paths = { sanity_check_commands = [("python -c 'import dptools'")] -modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} - moduleclass = 'phys' diff --git a/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb b/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb index c862fcea552..bc04511e7da 100644 --- a/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb +++ b/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb @@ -3,7 +3,7 @@ easyblock = 'CMakeMake' name = 'DFTB+' version = '24.1' -homepage = 'https://www.dftb-plus.info' +homepage = 'https://www.dftbplus.org/' description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been developed for the DFTB @@ -66,8 +66,6 @@ runtest = 'test' exts_defaultclass = 'PythonPackage' exts_default_options = { - 'download_dep_fail': True, - 'use_pip': True, 'runtest': False, } exts_list = [ @@ -88,6 +86,4 @@ sanity_check_paths = { sanity_check_commands = ["python -c 'import dptools'"] -modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} - moduleclass = 'phys' From abaf168d58121d617a07dda15ad7b6d6528a235f Mon Sep 17 00:00:00 2001 From: Simon Branford <4967+branfosj@users.noreply.github.com> Date: Thu, 12 Dec 2024 16:45:08 +0000 Subject: [PATCH 2/2] use EB4 as a starting point --- easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb | 2 ++ easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb | 4 ++++ 2 files changed, 6 insertions(+) diff --git a/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb b/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb index dd4cc9c4f69..567ceb13c55 100644 --- a/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb +++ b/easybuild/easyconfigs/d/DFTB+/DFTB+-21.1-intel-2021a.eb @@ -77,4 +77,6 @@ sanity_check_paths = { sanity_check_commands = [("python -c 'import dptools'")] +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + moduleclass = 'phys' diff --git a/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb b/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb index bc04511e7da..1d2538ed7d2 100644 --- a/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb +++ b/easybuild/easyconfigs/d/DFTB+/DFTB+-24.1-foss-2023a.eb @@ -66,6 +66,8 @@ runtest = 'test' exts_defaultclass = 'PythonPackage' exts_default_options = { + 'download_dep_fail': True, + 'use_pip': True, 'runtest': False, } exts_list = [ @@ -86,4 +88,6 @@ sanity_check_paths = { sanity_check_commands = ["python -c 'import dptools'"] +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + moduleclass = 'phys'