diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2021a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2021a.eb index 5438527c1583..bdff659a888c 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2021a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2021a.eb @@ -29,7 +29,8 @@ checksums = [ dependencies = [ ('HDF5', '1.10.7'), - ('ELPA', '2021.05.001'), + # From the QE configure help, this version of ELPA is not compatible + # ('ELPA', '2021.05.001'), ('libxc', '5.1.5'), ] @@ -41,4 +42,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# allow some test failures (not investigated for old easyconfig) +test_suite_max_failed = 4 + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb index 90cb839d1f7a..99d05042d925 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb @@ -29,7 +29,8 @@ checksums = [ dependencies = [ ('HDF5', '1.10.7'), - ('ELPA', '2021.05.001'), + # From the QE configure help, this version of ELPA is not compatible + # ('ELPA', '2021.05.001'), ('libxc', '5.1.5'), ] @@ -41,4 +42,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# allow some test failures (not investigated for old easyconfig) +test_suite_max_failed = 2 + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021b.eb index fc8ad3175476..aedc3282d148 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021b.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021b.eb @@ -41,4 +41,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# don't run the tests (not investigated for old easyconfig) +skipsteps = ['test'] + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-intel-2021a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-intel-2021a.eb index 4b187cd70ee4..5982b4efde67 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-intel-2021a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-intel-2021a.eb @@ -41,4 +41,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# allow some test failures (not investigated for old easyconfig) +test_suite_max_failed = 4 + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb index a0a1ebea9ea5..9f62ca5ad84e 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb @@ -41,4 +41,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# allow some test failures (not investigated for old easyconfig) +test_suite_max_failed = 3 + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021b.eb index febc60c8c61d..3aef60958a62 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021b.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021b.eb @@ -41,4 +41,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# don't run the tests (not investigated for old easyconfig) +skipsteps = ['test'] + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb index 87066c6ae6d7..3f34e98c9709 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb @@ -48,4 +48,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# don't run the tests (not investigated for old easyconfig) +skipsteps = ['test'] + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb index a81be226c253..931d16c7f635 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb @@ -48,4 +48,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90' # parallel build tends to fail parallel = 1 +# don't run the tests (not investigated for old easyconfig) +skipsteps = ['test'] + moduleclass = 'chem' diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2022b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2022b.eb index 376073c68087..9362d5a9fb84 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2022b.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2022b.eb @@ -45,6 +45,8 @@ dependencies = [ # which depends on qe source buildopts = 'all gwl xspectra couple epw gipaw w90' +with_fox = True + # parallel build tends to fail parallel = 1 diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2023a.eb index 4a79d7df97a7..8369f3fb31a2 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2023a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2023a.eb @@ -46,6 +46,8 @@ dependencies = [ # which depends on qe source buildopts = "all gwl xspectra couple epw gipaw w90" +with_fox = True + # parallel build tends to fail parallel = 1 diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2022b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2022b.eb index 8b78a44b1f61..53852bd770bd 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2022b.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2022b.eb @@ -9,7 +9,9 @@ It is based on density-functional theory, plane waves, and pseudopotentials """ toolchain = {'name': 'intel', 'version': '2022b'} -toolchainopts = {'usempi': True, 'openmp': True} +# OpenMP is not working with Intel ifort/ifx compilers (Fortran) starting from version 2021.2.0 +# toolchainopts = {'usempi': True, 'openmp': True} +toolchainopts = {'usempi': True} sources = [ { @@ -45,6 +47,8 @@ dependencies = [ # which depends on qe source buildopts = 'all gwl xspectra couple epw gipaw w90' +with_fox = True + # parallel build tends to fail parallel = 1 diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb index 208c30416899..dff22dff1e6d 100644 --- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb +++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb @@ -52,4 +52,7 @@ buildopts = "all gwl xspectra couple epw gipaw w90" # parallel build tends to fail parallel = 1 +# allow some test failures (see https://github.com/EESSI/software-layer/pull/504#issuecomment-2039605740) +test_suite_max_failed = 2 + moduleclass = 'chem'