{chem} [foss/2023a + intel/2023a] QuantumESPRESSO 7.3.1 with cmake

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2023a.eb

@@ -0,0 +1,58 @@
+easyblock = 'EB_QuantumESPRESSOcmake'
+
+name = 'QuantumESPRESSO'
+version = '7.3.1'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2023a'}
+toolchainopts = {
+    'usempi': True,
+    'openmp': False # QE not linking FFTW and ELPA correctly with OpenMP + cmake
+    }
+
+sources = [
+    {
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+        'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s']
+    },
+]
+checksums = [
+    {'q-e-qe-%(version)s.tar.gz': '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
+]
+
+builddependencies = [
+    ('M4', '1.4.19'),
+    ('CMake', '3.26.3'),
+]
+dependencies = [
+    ('HDF5', '1.14.0'),
+    ('ELPA', '2023.05.001'),
+    ('libxc', '6.2.2'),
+]
+
+# Disabled because of https://gitlab.com/QEF/q-e/-/issues/667
+# Trouble in linking with shared libraries and intel toolchain
+build_shared_libs = False 
+with_scalapack = True
+with_gipaw = False # https://github.com/dceresoli/qe-gipaw/issues/19
+with_d3q = False # https://gitlab.com/QEF/q-e/-/issues/666
+with_qmcpack = True
+
+moduleclass = 'chem'
+
+test_suite_threshold = 0.4 # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
+test_suite_max_failed = 5 # Allow for some flaky tests (failed due to strict thresholds)
+test_suite_allow_failures = [
+    'test_qe_xclib_',  # 7.3.1:  https://gitlab.com/QEF/q-e/-/issues/640
+    '--hp_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+    '--ph_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+    '--epw_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+    '--tddfpt_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+]

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023a.eb

@@ -0,0 +1,58 @@
+easyblock = 'EB_QuantumESPRESSOcmake'
+
+name = 'QuantumESPRESSO'
+version = '7.3.1'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2023a'}
+toolchainopts = {
+    'usempi': True,
+    'openmp': False # QE not linking FFTW and ELPA correctly with OpenMP + cmake
+    }
+
+sources = [
+    {
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+        'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s']
+    },
+]
+checksums = [
+    {'q-e-qe-%(version)s.tar.gz': '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
+]
+
+builddependencies = [
+    ('M4', '1.4.19'),
+    ('CMake', '3.26.3'),
+]
+dependencies = [
+    ('HDF5', '1.14.0'),
+    ('ELPA', '2023.05.001'),
+    ('libxc', '6.2.2'),
+]
+
+# Disabled because of https://gitlab.com/QEF/q-e/-/issues/667
+# Trouble in linking with shared libraries and intel toolchain
+build_shared_libs = False
+with_scalapack = True
+with_gipaw = False # https://github.com/dceresoli/qe-gipaw/issues/19
+with_d3q = False # https://gitlab.com/QEF/q-e/-/issues/666
+with_qmcpack = True
+
+moduleclass = 'chem'
+
+test_suite_threshold = 0.4 # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
+test_suite_max_failed = 5 # Allow for some flaky tests (failed due to strict thresholds)
+test_suite_allow_failures = [
+    'test_qe_xclib_',  # 7.3.1:  https://gitlab.com/QEF/q-e/-/issues/640
+    '--hp_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+    '--ph_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+    '--epw_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+    '--tddfpt_',  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
+]