Merge pull request #20070 from ocaisa/20240308101931_new_pr_QuantumES…

…PRESSO67 Correct configuration of QuantumESPRESSO for 6.7/6.8/7.0/7.1/7.2/7.3
easybuilders · Jul 23, 2024 · 1a2fe8a · 1a2fe8a
2 parents 26d5b65 + 5b7a816
commit 1a2fe8a
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Showing 12 changed files with 40 additions and 3 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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'