From bf2392926fe6e2f3d3dd86533bbb76a690c1131c Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Thu, 14 Mar 2024 15:45:12 +0100
Subject: [PATCH 01/18] Added easyblock for QE with cmake

---
 .../easyblocks/q/quantumespressocmake.py      | 354 ++++++++++++++++++
 1 file changed, 354 insertions(+)
 create mode 100644 easybuild/easyblocks/q/quantumespressocmake.py

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
new file mode 100644
index 00000000000..2209afed495
--- /dev/null
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -0,0 +1,354 @@
+##
+# Copyright 2009-2023 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+EasyBuild support for Quantum ESPRESSO, implemented as an easyblock
+
+@author: Davide Grassano (CECAM, EPFL)
+"""
+import os
+import re
+
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools import LooseVersion
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.modules import get_software_root
+from easybuild.tools.run import run_cmd
+
+from easybuild.easyblocks.generic.cmakemake import CMakeMake
+
+
+class EB_QuantumESPRESSOcmake(CMakeMake):
+    """Support for building and installing Quantum ESPRESSO."""
+
+    TEST_SUITE_DIR = "test-suite"
+
+    @staticmethod
+    def extra_options():
+        """Custom easyconfig parameters for Quantum ESPRESSO."""
+        extra_vars = {
+            'with_cuda': [False, "Enable CUDA support", CUSTOM],
+            'with_scalapack': [True, "Enable ScaLAPACK support", CUSTOM],
+            'with_fox': [False, "Enable FoX support", CUSTOM],
+            'with_gipaw': [True, "Enable GIPAW support", CUSTOM],
+            'with_d3q': [False, "Enable D3Q support", CUSTOM],
+            'with_qmcpack': [False, "Enable QMCPACK support", CUSTOM],
+            'test_suite_nprocs': [1, "Number of processors to use for the test suite", CUSTOM],
+            '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)
+            ], "List of test suite targets that are allowed to fail (name can partially match)", CUSTOM],
+            'test_suite_threshold': [
+                0.97,
+                "Threshold for test suite success rate (does count also allowed failures)",
+                CUSTOM
+                ],
+            'test_suite_max_failed': [0, "Maximum number of failing tests (does not count allowed failures)", CUSTOM],
+        }
+        return CMakeMake.extra_options(extra_vars)
+
+    def __init__(self, *args, **kwargs):
+        """Add extra config options specific to Quantum ESPRESSO."""
+        super(EB_QuantumESPRESSOcmake, self).__init__(*args, **kwargs)
+
+        self.install_subdir = "qe-%s" % self.version
+
+        self.check_bins = []
+
+    def _add_toolchains_opts(self):
+        """Enable toolchain options for Quantum ESPRESSO."""
+        self._add_mpi()
+        self._add_openmp()
+        self._add_cuda()
+
+    def _add_libraries(self):
+        """Enable external libraries for Quantum ESPRESSO."""
+        self._add_scalapack()
+        self._add_fox()
+        self._add_libxc()
+        self._add_elpa()
+        self._add_hdf5()
+
+    def _add_plugins(self):
+        """Enable plugins for Quantum ESPRESSO."""
+        plugins = []
+        plugins += self._add_gipaw()
+        plugins += self._add_d3q()
+        plugins += self._add_qmcpack()
+        if plugins:
+            self.cfg.update('configopts', '-DQE_ENABLE_PLUGINS="%s"' % ';'.join(plugins))
+
+    def _add_mpi(self):
+        """Enable MPI for Quantum ESPRESSO."""
+        if self.toolchain.options.get('usempi', False):
+            self.cfg.update('configopts', '-DENABLE_MPI=ON')
+
+    def _add_openmp(self):
+        """Enable OpenMP for Quantum ESPRESSO."""
+        if self.toolchain.options.get('openmp', False):
+            self.cfg.update('configopts', '-DENABLE_OPENMP=ON')
+
+    def _add_cuda(self):
+        """Enable CUDA for Quantum ESPRESSO."""
+        if self.cfg.get('with_cuda', False):
+            self.cfg.update('configopts', '-DQE_ENABLE_CUDA=ON')
+            self.cfg.update('configopts', '-DQE_ENABLE_OPENACC=ON')
+
+    def _add_scalapack(self):
+        """Enable ScaLAPACK for Quantum ESPRESSO."""
+        if self.cfg.get('with_scalapack', False):
+            if not self.toolchain.options.get('usempi', False):
+                raise EasyBuildError("ScaLAPACK support requires MPI")
+            self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=ON')
+
+    def _add_fox(self):
+        """Enable FoX for Quantum ESPRESSO."""
+        if self.cfg.get('with_fox', False):
+            self.cfg.update('configopts', '-DQE_ENABLE_FOX=ON')
+
+    def _add_hdf5(self):
+        """Enable HDF5 for Quantum ESPRESSO."""
+        if get_software_root("HDF5"):
+            self.cfg.update('configopts', '-DQE_ENABLE_HDF5=ON')
+
+    def _add_libxc(self):
+        """Enable LibXC for Quantum ESPRESSO."""
+        if get_software_root("libxc"):
+            self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=ON')
+
+    def _add_elpa(self):
+        """Enable ELPA for Quantum ESPRESSO."""
+        if get_software_root("ELPA"):
+            if not self.cfg.get('with_scalapack', False):
+                raise EasyBuildError("ELPA support requires ScaLAPACK")
+            if LooseVersion(self.version) == LooseVersion('7.3') and self.toolchain.options.get('openmp', False):
+                raise EasyBuildError("QE 7.3 with cmake does not support ELPA with OpenMP")
+            self.cfg.update('configopts', '-DQE_ENABLE_ELPA=ON')
+
+    def _add_gipaw(self):
+        """Enable GIPAW for Quantum ESPRESSO."""
+        res = []
+        if self.cfg.get('with_gipaw', False):
+            if LooseVersion(self.version) == LooseVersion('7.3.1'):
+                # See issue: https://github.com/dceresoli/qe-gipaw/issues/19
+                raise EasyBuildError("GIPAW will fail to compile in QE 7.3.1")
+            res = ['gipaw']
+            self.check_bins += ['gipaw.x']
+        return res
+
+    def _add_d3q(self):
+        """Enable D3Q for Quantum ESPRESSO."""
+        res = []
+        if self.cfg.get('with_d3q', False):
+            if LooseVersion(self.version) > LooseVersion('7.0'):
+                # See issues:
+                # https://gitlab.com/QEF/q-e/-/issues/666
+                # https://github.com/anharmonic/d3q/issues/13
+                raise EasyBuildError("D3Q is not supported in QE 7.0+")
+            res = ['d3q']
+            self.check_bins += [
+                'd3_asr3.x', 'd3_lw.x', 'd3_q2r.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
+                'd3_sparse.x', 'd3_sqom.x', 'd3_tk.x'
+                ]
+        return res
+
+    def _add_qmcpack(self):
+        """Enable QMCPACK for Quantum ESPRESSO."""
+        res = []
+        if self.cfg.get('with_qmcpack', False):
+            res = ['pw2qmcpack']
+            self.check_bins += ['pw2qmcpack.x']
+        return res
+
+    def configure_step(self):
+        """Custom configuration procedure for Quantum ESPRESSO."""
+
+        if LooseVersion(self.version) < LooseVersion('7.3'):
+            raise EasyBuildError("EB QuantumEspresso cmake is implemented for versions >= 7.3")
+
+        self._add_toolchains_opts()
+        self._add_libraries()
+        self._add_plugins()
+
+        # Enable/configure test suite
+        nprocs = self.cfg.get('test_suite_nprocs', 1)
+        self.cfg.update('configopts', '-DQE_ENABLE_TEST=ON')
+        self.cfg.update('configopts', '-DTESTCODE_NPROCS=%d' % nprocs)
+
+        # Change format of timings to seconds only (from d/h/m/s)
+        self.cfg.update('configopts', '-DQE_CLOCK_SECONDS=ON')
+
+        super(EB_QuantumESPRESSOcmake, self).configure_step()
+
+    def test_step(self):
+        """
+        Test the compilation using Quantum ESPRESSO's test suite.
+        ctest -j NCONCURRENT (NCONCURRENT = max (1, PARALLEL / NPROCS))
+        """
+
+        thr = self.cfg.get('test_suite_threshold', 0.97)
+        nprocs = self.cfg.get('test_suite_nprocs', 1)
+        concurrent = max(1, self.cfg.get('parallel', 1) // nprocs)
+        allow_fail = self.cfg.get('test_suite_allow_failures', [])
+
+        cmd = ' '.join([
+            'ctest',
+            '-j%d' % concurrent,
+            '--output-on-failure',
+        ])
+
+        (out, _) = run_cmd(cmd, log_all=False, log_ok=False, simple=False, regexp=False)
+
+        # Example output:
+        # 74% tests passed, 124 tests failed out of 481
+        rgx = r'^ *(?P<perc>\d+)% tests passed, +(?P<failed>\d+) +tests failed out of +(?P<total>\d+)'
+        mch = re.search(rgx, out, re.MULTILINE)
+        if not mch:
+            raise EasyBuildError("Failed to parse test suite output")
+        
+        perc = int(mch.group('perc')) / 100
+        num_fail = int(mch.group('failed'))
+        total = int(mch.group('total'))
+        passed = total - num_fail
+        failures = []  # list of tests that failed, to be logged at the end
+
+
+        # Example output for reported failures:
+        # 635/635 Test #570: system--epw_wfpt-correctness ......................................***Failed    3.52 sec
+        self.log.debug("Test suite output:")
+        self.log.debug(out)
+        for line in out.splitlines():
+            if '***Failed' in line:
+                for allowed in allow_fail:
+                    if allowed in line:
+                        self.log.info('Ignoring failure: %s' % line)
+                        break
+                else:
+                    failures.append(line)
+                self.log.warning(line)
+
+        # Allow for flaky tests (eg too strict thresholds on results for structure relaxation)
+        num_fail = len(failures)
+        num_fail_thr = self.cfg.get('test_suite_max_failed', 0)
+        # perc = spass / max(stot, 1)
+        self.log.info("Total tests passed %d out of %d  (%.2f%%)" % (passed, total, perc * 100))
+        if perc < thr:
+            raise EasyBuildError(
+                "Test suite failed with less than %.2f %% (%.2f) success rate" % (thr * 100, perc * 100)
+                )
+        if num_fail > num_fail_thr:
+            raise EasyBuildError(
+                "Test suite failed with more than %d failures %d" % (num_fail_thr, num_fail)
+                )
+
+        return out
+
+    def sanity_check_step(self):
+        """Custom sanity check for Quantum ESPRESSO."""
+
+        targets = self.cfg['buildopts'].split()
+
+        # Condition for all targets being build 'make'  or 'make all_currents'
+        all_cond = len(targets) == 0 or 'all_currents' in targets
+        pwall_cond = 'pwall' in targets
+
+
+        # Standard binaries
+        if all_cond or 'cp' in targets :
+            self.check_bins += ["cp.x", "cppp.x", "manycp.x", "wfdd.x"]
+
+        if all_cond or 'epw' in targets:
+            self.check_bins += ["epw.x"]
+
+        if all_cond or 'gwl' in targets:
+            self.check_bins += [
+                "abcoeff_to_eps.x", "bse_main.x", "graph.x", "gww_fit.x", "gww.x", "head.x", "memory_pw4gww.x",
+                "pw4gww.x", "simple_bse.x", "simple_ip.x", "simple.x"
+                ]
+
+        if all_cond or 'hp' in targets:
+            self.check_bins += ["hp.x"]
+
+        if all_cond or 'ld1' in targets:
+            self.check_bins += ["ld1.x"]
+
+        if all_cond or pwall_cond or 'neb' in targets:
+            self.check_bins += ["neb.x", "path_interpolation.x"]
+
+        if all_cond or pwall_cond or 'ph' in targets:
+            self.check_bins += [
+                "alpha2f.x", "dynmat.x", "fd_ef.x", "fd.x", "lambda.x", "phcg.x", "postahc.x", "q2r.x", "dvscf_q2r.x",
+                "epa.x", "fd_ifc.x", "fqha.x", "matdyn.x", "ph.x", "q2qstar.x"
+                ]
+
+        if all_cond or pwall_cond or 'pp' in targets:
+            self.check_bins += [
+                "average.x", "dos_sp.x", "ef.x", "fermi_int_0.x", "fermi_proj.x", "fs.x", "molecularpdos.x",
+                "pawplot.x", "plotband.x", "plotrho.x", "ppacf.x", "pp.x", "pw2bgw.x", "pw2gt.x", "pw2wannier90.x",
+                "wannier_ham.x", "wfck2r.x", "bands.x", "dos.x", "epsilon.x", "fermi_int_1.x", "fermi_velocity.x",
+                "initial_state.x", "open_grid.x", "plan_avg.x", "plotproj.x", "pmw.x", "pprism.x", "projwfc.x",
+                "pw2critic.x", "pw2gw.x", "sumpdos.x", "wannier_plot.x"
+                ]
+
+        if all_cond or pwall_cond or 'pw' in targets:
+            self.check_bins += [
+                "cell2ibrav.x", "ev.x", "ibrav2cell.x", "kpoints.x", "pwi2xsf.x", "pw.x", "scan_ibrav.x"
+                ]
+
+        if all_cond or pwall_cond or 'pwcond' in targets:
+            self.check_bins += ["pwcond.x"]
+
+        if all_cond or 'tddfpt' in targets:
+            self.check_bins += ["turbo_davidson.x", "turbo_eels.x", "turbo_lanczos.x", "turbo_magnon.x", "turbo_spectrum.x"]
+
+        if all_cond or 'upf' in targets:
+            self.check_bins += ["upfconv.x", "virtual_v2.x"]
+
+        if all_cond or 'xspectra' in targets:
+            self.check_bins += ["molecularnexafs.x", "spectra_correction.x", "xspectra.x"]
+
+        # Plugins binaries
+        if (all_cond and self.cfg.get('with_gipaw', False)) or 'gipaw' in targets:
+            self.check_bins += ["gipaw.x"]
+
+        if (all_cond and self.cfg.get('d3q', False)) or 'd3q' in targets:
+            self.check_bins += [
+                'd3_asr3.x', 'd3_lw.x', 'd3_q2r.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
+                'd3_sparse.x', 'd3_sqom.x', 'd3_tk.x'
+                ]
+            
+        if (all_cond and self.cfg.get('with_qmcpack', False)) or 'pw2qmcpack' in targets:
+            self.check_bins += ['pw2qmcpack.x']
+
+        self.log.debug("Checking for binaries: %s" % ', '.join(self.check_bins))
+
+        custom_paths = {
+            'files': [os.path.join('bin', x) for x in self.check_bins],
+            'dirs': []
+        }
+
+        super(EB_QuantumESPRESSOcmake, self).sanity_check_step(custom_paths=custom_paths)

From 28bbe87685e94782bd3eb8e62e16b72263e34c95 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Thu, 14 Mar 2024 15:46:13 +0100
Subject: [PATCH 02/18] Plugin binaries already added in the _add_XXX methods

---
 easybuild/easyblocks/q/quantumespressocmake.py | 15 ---------------
 1 file changed, 15 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 2209afed495..d78180be835 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -331,21 +331,6 @@ def sanity_check_step(self):
         if all_cond or 'xspectra' in targets:
             self.check_bins += ["molecularnexafs.x", "spectra_correction.x", "xspectra.x"]
 
-        # Plugins binaries
-        if (all_cond and self.cfg.get('with_gipaw', False)) or 'gipaw' in targets:
-            self.check_bins += ["gipaw.x"]
-
-        if (all_cond and self.cfg.get('d3q', False)) or 'd3q' in targets:
-            self.check_bins += [
-                'd3_asr3.x', 'd3_lw.x', 'd3_q2r.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
-                'd3_sparse.x', 'd3_sqom.x', 'd3_tk.x'
-                ]
-            
-        if (all_cond and self.cfg.get('with_qmcpack', False)) or 'pw2qmcpack' in targets:
-            self.check_bins += ['pw2qmcpack.x']
-
-        self.log.debug("Checking for binaries: %s" % ', '.join(self.check_bins))
-
         custom_paths = {
             'files': [os.path.join('bin', x) for x in self.check_bins],
             'dirs': []

From 2a814076b3be4ecc8a157c1ab4193c60ea5b331c Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 15 Mar 2024 14:13:22 +0100
Subject: [PATCH 03/18] Added fix for intel toolchain

---
 easybuild/easyblocks/q/quantumespressocmake.py | 14 +++++++++++++-
 1 file changed, 13 insertions(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index d78180be835..265bce17ac4 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -30,6 +30,7 @@
 import os
 import re
 
+import easybuild.tools.toolchain as toolchain
 from easybuild.framework.easyconfig import CUSTOM
 from easybuild.tools import LooseVersion
 from easybuild.tools.build_log import EasyBuildError
@@ -189,6 +190,8 @@ def configure_step(self):
 
         if LooseVersion(self.version) < LooseVersion('7.3'):
             raise EasyBuildError("EB QuantumEspresso cmake is implemented for versions >= 7.3")
+        
+        comp_fam = self.toolchain.comp_family()
 
         self._add_toolchains_opts()
         self._add_libraries()
@@ -202,6 +205,13 @@ def configure_step(self):
         # Change format of timings to seconds only (from d/h/m/s)
         self.cfg.update('configopts', '-DQE_CLOCK_SECONDS=ON')
 
+        # Needed to avoid a DSO missing from command line linking error with the Intel toolchain
+        # https://gitlab.com/QEF/q-e/-/issues/667
+        if self.cfg.get('build_shared_libs', False) and comp_fam == toolchain.INTELCOMP:
+            ldflags = os.environ.get('LDFLAGS', '')
+            ldflags += ' -Wl,--copy-dt-needed-entries '
+            os.environ['LDFLAGS'] = ldflags
+ 
         super(EB_QuantumESPRESSOcmake, self).configure_step()
 
     def test_step(self):
@@ -323,7 +333,9 @@ def sanity_check_step(self):
             self.check_bins += ["pwcond.x"]
 
         if all_cond or 'tddfpt' in targets:
-            self.check_bins += ["turbo_davidson.x", "turbo_eels.x", "turbo_lanczos.x", "turbo_magnon.x", "turbo_spectrum.x"]
+            self.check_bins += [
+                "turbo_davidson.x", "turbo_eels.x", "turbo_lanczos.x", "turbo_magnon.x", "turbo_spectrum.x"
+                ]
 
         if all_cond or 'upf' in targets:
             self.check_bins += ["upfconv.x", "virtual_v2.x"]

From 1337fcc368326d9cfa4adc4505aa8330ca7e41eb Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 15 Mar 2024 15:39:40 +0100
Subject: [PATCH 04/18] pre-commit hooks

---
 .../easyblocks/q/quantumespressocmake.py      | 96 +++++++++----------
 1 file changed, 48 insertions(+), 48 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 265bce17ac4..4e027b63a61 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -43,32 +43,32 @@
 class EB_QuantumESPRESSOcmake(CMakeMake):
     """Support for building and installing Quantum ESPRESSO."""
 
-    TEST_SUITE_DIR = "test-suite"
+    TEST_SUITE_DIR = 'test-suite'
 
     @staticmethod
     def extra_options():
         """Custom easyconfig parameters for Quantum ESPRESSO."""
         extra_vars = {
-            'with_cuda': [False, "Enable CUDA support", CUSTOM],
-            'with_scalapack': [True, "Enable ScaLAPACK support", CUSTOM],
-            'with_fox': [False, "Enable FoX support", CUSTOM],
-            'with_gipaw': [True, "Enable GIPAW support", CUSTOM],
-            'with_d3q': [False, "Enable D3Q support", CUSTOM],
-            'with_qmcpack': [False, "Enable QMCPACK support", CUSTOM],
-            'test_suite_nprocs': [1, "Number of processors to use for the test suite", CUSTOM],
+            'with_cuda': [False, 'Enable CUDA support', CUSTOM],
+            'with_scalapack': [True, 'Enable ScaLAPACK support', CUSTOM],
+            'with_fox': [False, 'Enable FoX support', CUSTOM],
+            'with_gipaw': [True, 'Enable GIPAW support', CUSTOM],
+            'with_d3q': [False, 'Enable D3Q support', CUSTOM],
+            'with_qmcpack': [False, 'Enable QMCPACK support', CUSTOM],
+            'test_suite_nprocs': [1, 'Number of processors to use for the test suite', CUSTOM],
             '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)
-            ], "List of test suite targets that are allowed to fail (name can partially match)", CUSTOM],
+            ], 'List of test suite targets that are allowed to fail (name can partially match)', CUSTOM],
             'test_suite_threshold': [
                 0.97,
-                "Threshold for test suite success rate (does count also allowed failures)",
+                'Threshold for test suite success rate (does count also allowed failures)',
                 CUSTOM
                 ],
-            'test_suite_max_failed': [0, "Maximum number of failing tests (does not count allowed failures)", CUSTOM],
+            'test_suite_max_failed': [0, 'Maximum number of failing tests (does not count allowed failures)', CUSTOM],
         }
         return CMakeMake.extra_options(extra_vars)
 
@@ -76,7 +76,7 @@ def __init__(self, *args, **kwargs):
         """Add extra config options specific to Quantum ESPRESSO."""
         super(EB_QuantumESPRESSOcmake, self).__init__(*args, **kwargs)
 
-        self.install_subdir = "qe-%s" % self.version
+        self.install_subdir = 'qe-%s' % self.version
 
         self.check_bins = []
 
@@ -123,7 +123,7 @@ def _add_scalapack(self):
         """Enable ScaLAPACK for Quantum ESPRESSO."""
         if self.cfg.get('with_scalapack', False):
             if not self.toolchain.options.get('usempi', False):
-                raise EasyBuildError("ScaLAPACK support requires MPI")
+                raise EasyBuildError('ScaLAPACK support requires MPI')
             self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=ON')
 
     def _add_fox(self):
@@ -133,21 +133,21 @@ def _add_fox(self):
 
     def _add_hdf5(self):
         """Enable HDF5 for Quantum ESPRESSO."""
-        if get_software_root("HDF5"):
+        if get_software_root('HDF5'):
             self.cfg.update('configopts', '-DQE_ENABLE_HDF5=ON')
 
     def _add_libxc(self):
         """Enable LibXC for Quantum ESPRESSO."""
-        if get_software_root("libxc"):
+        if get_software_root('libxc'):
             self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=ON')
 
     def _add_elpa(self):
         """Enable ELPA for Quantum ESPRESSO."""
-        if get_software_root("ELPA"):
+        if get_software_root('ELPA'):
             if not self.cfg.get('with_scalapack', False):
-                raise EasyBuildError("ELPA support requires ScaLAPACK")
+                raise EasyBuildError('ELPA support requires ScaLAPACK')
             if LooseVersion(self.version) == LooseVersion('7.3') and self.toolchain.options.get('openmp', False):
-                raise EasyBuildError("QE 7.3 with cmake does not support ELPA with OpenMP")
+                raise EasyBuildError('QE 7.3 with cmake does not support ELPA with OpenMP')
             self.cfg.update('configopts', '-DQE_ENABLE_ELPA=ON')
 
     def _add_gipaw(self):
@@ -156,7 +156,7 @@ def _add_gipaw(self):
         if self.cfg.get('with_gipaw', False):
             if LooseVersion(self.version) == LooseVersion('7.3.1'):
                 # See issue: https://github.com/dceresoli/qe-gipaw/issues/19
-                raise EasyBuildError("GIPAW will fail to compile in QE 7.3.1")
+                raise EasyBuildError('GIPAW will fail to compile in QE 7.3.1')
             res = ['gipaw']
             self.check_bins += ['gipaw.x']
         return res
@@ -169,7 +169,7 @@ def _add_d3q(self):
                 # See issues:
                 # https://gitlab.com/QEF/q-e/-/issues/666
                 # https://github.com/anharmonic/d3q/issues/13
-                raise EasyBuildError("D3Q is not supported in QE 7.0+")
+                raise EasyBuildError('D3Q is not supported in QE 7.0+')
             res = ['d3q']
             self.check_bins += [
                 'd3_asr3.x', 'd3_lw.x', 'd3_q2r.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
@@ -189,8 +189,8 @@ def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""
 
         if LooseVersion(self.version) < LooseVersion('7.3'):
-            raise EasyBuildError("EB QuantumEspresso cmake is implemented for versions >= 7.3")
-        
+            raise EasyBuildError('EB QuantumEspresso cmake is implemented for versions >= 7.3')
+
         comp_fam = self.toolchain.comp_family()
 
         self._add_toolchains_opts()
@@ -211,7 +211,7 @@ def configure_step(self):
             ldflags = os.environ.get('LDFLAGS', '')
             ldflags += ' -Wl,--copy-dt-needed-entries '
             os.environ['LDFLAGS'] = ldflags
- 
+
         super(EB_QuantumESPRESSOcmake, self).configure_step()
 
     def test_step(self):
@@ -238,8 +238,8 @@ def test_step(self):
         rgx = r'^ *(?P<perc>\d+)% tests passed, +(?P<failed>\d+) +tests failed out of +(?P<total>\d+)'
         mch = re.search(rgx, out, re.MULTILINE)
         if not mch:
-            raise EasyBuildError("Failed to parse test suite output")
-        
+            raise EasyBuildError('Failed to parse test suite output')
+
         perc = int(mch.group('perc')) / 100
         num_fail = int(mch.group('failed'))
         total = int(mch.group('total'))
@@ -249,7 +249,7 @@ def test_step(self):
 
         # Example output for reported failures:
         # 635/635 Test #570: system--epw_wfpt-correctness ......................................***Failed    3.52 sec
-        self.log.debug("Test suite output:")
+        self.log.debug('Test suite output:')
         self.log.debug(out)
         for line in out.splitlines():
             if '***Failed' in line:
@@ -265,14 +265,14 @@ def test_step(self):
         num_fail = len(failures)
         num_fail_thr = self.cfg.get('test_suite_max_failed', 0)
         # perc = spass / max(stot, 1)
-        self.log.info("Total tests passed %d out of %d  (%.2f%%)" % (passed, total, perc * 100))
+        self.log.info('Total tests passed %d out of %d  (%.2f%%)' % (passed, total, perc * 100))
         if perc < thr:
             raise EasyBuildError(
-                "Test suite failed with less than %.2f %% (%.2f) success rate" % (thr * 100, perc * 100)
+                'Test suite failed with less than %.2f %% (%.2f) success rate' % (thr * 100, perc * 100)
                 )
         if num_fail > num_fail_thr:
             raise EasyBuildError(
-                "Test suite failed with more than %d failures %d" % (num_fail_thr, num_fail)
+                'Test suite failed with more than %d failures %d' % (num_fail_thr, num_fail)
                 )
 
         return out
@@ -289,59 +289,59 @@ def sanity_check_step(self):
 
         # Standard binaries
         if all_cond or 'cp' in targets :
-            self.check_bins += ["cp.x", "cppp.x", "manycp.x", "wfdd.x"]
+            self.check_bins += ['cp.x', 'cppp.x', 'manycp.x', 'wfdd.x']
 
         if all_cond or 'epw' in targets:
-            self.check_bins += ["epw.x"]
+            self.check_bins += ['epw.x']
 
         if all_cond or 'gwl' in targets:
             self.check_bins += [
-                "abcoeff_to_eps.x", "bse_main.x", "graph.x", "gww_fit.x", "gww.x", "head.x", "memory_pw4gww.x",
-                "pw4gww.x", "simple_bse.x", "simple_ip.x", "simple.x"
+                'abcoeff_to_eps.x', 'bse_main.x', 'graph.x', 'gww_fit.x', 'gww.x', 'head.x', 'memory_pw4gww.x',
+                'pw4gww.x', 'simple_bse.x', 'simple_ip.x', 'simple.x'
                 ]
 
         if all_cond or 'hp' in targets:
-            self.check_bins += ["hp.x"]
+            self.check_bins += ['hp.x']
 
         if all_cond or 'ld1' in targets:
-            self.check_bins += ["ld1.x"]
+            self.check_bins += ['ld1.x']
 
         if all_cond or pwall_cond or 'neb' in targets:
-            self.check_bins += ["neb.x", "path_interpolation.x"]
+            self.check_bins += ['neb.x', 'path_interpolation.x']
 
         if all_cond or pwall_cond or 'ph' in targets:
             self.check_bins += [
-                "alpha2f.x", "dynmat.x", "fd_ef.x", "fd.x", "lambda.x", "phcg.x", "postahc.x", "q2r.x", "dvscf_q2r.x",
-                "epa.x", "fd_ifc.x", "fqha.x", "matdyn.x", "ph.x", "q2qstar.x"
+                'alpha2f.x', 'dynmat.x', 'fd_ef.x', 'fd.x', 'lambda.x', 'phcg.x', 'postahc.x', 'q2r.x', 'dvscf_q2r.x',
+                'epa.x', 'fd_ifc.x', 'fqha.x', 'matdyn.x', 'ph.x', 'q2qstar.x'
                 ]
 
         if all_cond or pwall_cond or 'pp' in targets:
             self.check_bins += [
-                "average.x", "dos_sp.x", "ef.x", "fermi_int_0.x", "fermi_proj.x", "fs.x", "molecularpdos.x",
-                "pawplot.x", "plotband.x", "plotrho.x", "ppacf.x", "pp.x", "pw2bgw.x", "pw2gt.x", "pw2wannier90.x",
-                "wannier_ham.x", "wfck2r.x", "bands.x", "dos.x", "epsilon.x", "fermi_int_1.x", "fermi_velocity.x",
-                "initial_state.x", "open_grid.x", "plan_avg.x", "plotproj.x", "pmw.x", "pprism.x", "projwfc.x",
-                "pw2critic.x", "pw2gw.x", "sumpdos.x", "wannier_plot.x"
+                'average.x', 'dos_sp.x', 'ef.x', 'fermi_int_0.x', 'fermi_proj.x', 'fs.x', 'molecularpdos.x',
+                'pawplot.x', 'plotband.x', 'plotrho.x', 'ppacf.x', 'pp.x', 'pw2bgw.x', 'pw2gt.x', 'pw2wannier90.x',
+                'wannier_ham.x', 'wfck2r.x', 'bands.x', 'dos.x', 'epsilon.x', 'fermi_int_1.x', 'fermi_velocity.x',
+                'initial_state.x', 'open_grid.x', 'plan_avg.x', 'plotproj.x', 'pmw.x', 'pprism.x', 'projwfc.x',
+                'pw2critic.x', 'pw2gw.x', 'sumpdos.x', 'wannier_plot.x'
                 ]
 
         if all_cond or pwall_cond or 'pw' in targets:
             self.check_bins += [
-                "cell2ibrav.x", "ev.x", "ibrav2cell.x", "kpoints.x", "pwi2xsf.x", "pw.x", "scan_ibrav.x"
+                'cell2ibrav.x', 'ev.x', 'ibrav2cell.x', 'kpoints.x', 'pwi2xsf.x', 'pw.x', 'scan_ibrav.x'
                 ]
 
         if all_cond or pwall_cond or 'pwcond' in targets:
-            self.check_bins += ["pwcond.x"]
+            self.check_bins += ['pwcond.x']
 
         if all_cond or 'tddfpt' in targets:
             self.check_bins += [
-                "turbo_davidson.x", "turbo_eels.x", "turbo_lanczos.x", "turbo_magnon.x", "turbo_spectrum.x"
+                'turbo_davidson.x', 'turbo_eels.x', 'turbo_lanczos.x', 'turbo_magnon.x', 'turbo_spectrum.x'
                 ]
 
         if all_cond or 'upf' in targets:
-            self.check_bins += ["upfconv.x", "virtual_v2.x"]
+            self.check_bins += ['upfconv.x', 'virtual_v2.x']
 
         if all_cond or 'xspectra' in targets:
-            self.check_bins += ["molecularnexafs.x", "spectra_correction.x", "xspectra.x"]
+            self.check_bins += ['molecularnexafs.x', 'spectra_correction.x', 'xspectra.x']
 
         custom_paths = {
             'files': [os.path.join('bin', x) for x in self.check_bins],

From 4621fb738570e90db26d768fb95429376b9e3c85 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 18 Mar 2024 15:38:06 +0100
Subject: [PATCH 05/18] Linting + moved ignored tests to config files

---
 .../easyblocks/q/quantumespressocmake.py      | 28 ++++++++-----------
 1 file changed, 12 insertions(+), 16 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 4e027b63a61..dce75d3b506 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -30,7 +30,6 @@
 import os
 import re
 
-import easybuild.tools.toolchain as toolchain
 from easybuild.framework.easyconfig import CUSTOM
 from easybuild.tools import LooseVersion
 from easybuild.tools.build_log import EasyBuildError
@@ -56,13 +55,11 @@ def extra_options():
             'with_d3q': [False, 'Enable D3Q support', CUSTOM],
             'with_qmcpack': [False, 'Enable QMCPACK support', CUSTOM],
             'test_suite_nprocs': [1, 'Number of processors to use for the test suite', CUSTOM],
-            '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)
-            ], 'List of test suite targets that are allowed to fail (name can partially match)', CUSTOM],
+            'test_suite_allow_failures': [
+                [],
+                'List of test suite targets that are allowed to fail (name can partially match)',
+                CUSTOM
+                ],
             'test_suite_threshold': [
                 0.97,
                 'Threshold for test suite success rate (does count also allowed failures)',
@@ -165,15 +162,16 @@ def _add_d3q(self):
         """Enable D3Q for Quantum ESPRESSO."""
         res = []
         if self.cfg.get('with_d3q', False):
-            if LooseVersion(self.version) > LooseVersion('7.0'):
+            if LooseVersion(self.version) <= LooseVersion('7.3.1'):
                 # See issues:
                 # https://gitlab.com/QEF/q-e/-/issues/666
                 # https://github.com/anharmonic/d3q/issues/13
-                raise EasyBuildError('D3Q is not supported in QE 7.0+')
+                raise EasyBuildError('D3Q compilation will fail for QE 7.3 and 7.3.1')
             res = ['d3q']
             self.check_bins += [
-                'd3_asr3.x', 'd3_lw.x', 'd3_q2r.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x',
-                'd3_sparse.x', 'd3_sqom.x', 'd3_tk.x'
+                'd3_asr3.x', 'd3_db.x', 'd3_import_shengbte.x', 'd3_interpolate2.x', 'd3_lw.x', 'd3_q2r.x',
+                'd3_qha.x','d3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x', 'd3_rmzeu.x', 'd3_sparse.x',
+                'd3_sqom.x', 'd3_tk.x',
                 ]
         return res
 
@@ -191,8 +189,6 @@ def configure_step(self):
         if LooseVersion(self.version) < LooseVersion('7.3'):
             raise EasyBuildError('EB QuantumEspresso cmake is implemented for versions >= 7.3')
 
-        comp_fam = self.toolchain.comp_family()
-
         self._add_toolchains_opts()
         self._add_libraries()
         self._add_plugins()
@@ -205,9 +201,9 @@ def configure_step(self):
         # Change format of timings to seconds only (from d/h/m/s)
         self.cfg.update('configopts', '-DQE_CLOCK_SECONDS=ON')
 
-        # Needed to avoid a DSO missing from command line linking error with the Intel toolchain
+        # Needed to avoid a DSO missing from command line linking error
         # https://gitlab.com/QEF/q-e/-/issues/667
-        if self.cfg.get('build_shared_libs', False) and comp_fam == toolchain.INTELCOMP:
+        if self.cfg.get('build_shared_libs', False) :
             ldflags = os.environ.get('LDFLAGS', '')
             ldflags += ' -Wl,--copy-dt-needed-entries '
             os.environ['LDFLAGS'] = ldflags

From ee3695fafd3273327d43a535afb8ab04f6da5918 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 18 Mar 2024 15:45:30 +0100
Subject: [PATCH 06/18] Reuse message

---
 .../easyblocks/q/quantumespressocmake.py      | 117 +++++++++---------
 1 file changed, 57 insertions(+), 60 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index dce75d3b506..b9f003b37ab 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -79,115 +79,112 @@ def __init__(self, *args, **kwargs):
 
     def _add_toolchains_opts(self):
         """Enable toolchain options for Quantum ESPRESSO."""
-        self._add_mpi()
-        self._add_openmp()
-        self._add_cuda()
+        if self.toolchain.options.get('usempi', False):
+            self._add_mpi()
+        if self.toolchain.options.get('openmp', False):
+            self._add_openmp()
+        if self.cfg.get('with_cuda', False):
+            self._add_cuda()
 
     def _add_libraries(self):
         """Enable external libraries for Quantum ESPRESSO."""
-        self._add_scalapack()
-        self._add_fox()
-        self._add_libxc()
-        self._add_elpa()
-        self._add_hdf5()
+        if self.cfg.get('with_scalapack', False):
+            self._add_scalapack()
+        if self.cfg.get('with_fox', False):
+            self._add_fox()
+        if get_software_root('libxc'):
+            self._add_libxc()
+        if get_software_root('ELPA'):
+            self._add_elpa()
+        if get_software_root('HDF5'):
+            self._add_hdf5()
 
     def _add_plugins(self):
         """Enable plugins for Quantum ESPRESSO."""
         plugins = []
-        plugins += self._add_gipaw()
-        plugins += self._add_d3q()
-        plugins += self._add_qmcpack()
+        if self.cfg.get('with_gipaw', False):
+            plugins += self._add_gipaw()
+        if self.cfg.get('with_d3q', False):
+            plugins += self._add_d3q()
+        if self.cfg.get('with_qmcpack', False):
+            plugins += self._add_qmcpack()
         if plugins:
             self.cfg.update('configopts', '-DQE_ENABLE_PLUGINS="%s"' % ';'.join(plugins))
 
     def _add_mpi(self):
         """Enable MPI for Quantum ESPRESSO."""
-        if self.toolchain.options.get('usempi', False):
-            self.cfg.update('configopts', '-DENABLE_MPI=ON')
+        self.cfg.update('configopts', '-DENABLE_MPI=ON')
 
     def _add_openmp(self):
         """Enable OpenMP for Quantum ESPRESSO."""
-        if self.toolchain.options.get('openmp', False):
-            self.cfg.update('configopts', '-DENABLE_OPENMP=ON')
+        self.cfg.update('configopts', '-DENABLE_OPENMP=ON')
 
     def _add_cuda(self):
         """Enable CUDA for Quantum ESPRESSO."""
-        if self.cfg.get('with_cuda', False):
-            self.cfg.update('configopts', '-DQE_ENABLE_CUDA=ON')
-            self.cfg.update('configopts', '-DQE_ENABLE_OPENACC=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_CUDA=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_OPENACC=ON')
 
     def _add_scalapack(self):
         """Enable ScaLAPACK for Quantum ESPRESSO."""
-        if self.cfg.get('with_scalapack', False):
-            if not self.toolchain.options.get('usempi', False):
-                raise EasyBuildError('ScaLAPACK support requires MPI')
-            self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=ON')
+        if not self.toolchain.options.get('usempi', False):
+            raise EasyBuildError('ScaLAPACK support requires MPI')
+        self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=ON')
 
     def _add_fox(self):
         """Enable FoX for Quantum ESPRESSO."""
-        if self.cfg.get('with_fox', False):
-            self.cfg.update('configopts', '-DQE_ENABLE_FOX=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_FOX=ON')
 
     def _add_hdf5(self):
         """Enable HDF5 for Quantum ESPRESSO."""
-        if get_software_root('HDF5'):
-            self.cfg.update('configopts', '-DQE_ENABLE_HDF5=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_HDF5=ON')
 
     def _add_libxc(self):
         """Enable LibXC for Quantum ESPRESSO."""
-        if get_software_root('libxc'):
-            self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=ON')
 
     def _add_elpa(self):
         """Enable ELPA for Quantum ESPRESSO."""
-        if get_software_root('ELPA'):
-            if not self.cfg.get('with_scalapack', False):
-                raise EasyBuildError('ELPA support requires ScaLAPACK')
-            if LooseVersion(self.version) == LooseVersion('7.3') and self.toolchain.options.get('openmp', False):
-                raise EasyBuildError('QE 7.3 with cmake does not support ELPA with OpenMP')
-            self.cfg.update('configopts', '-DQE_ENABLE_ELPA=ON')
+        if not self.cfg.get('with_scalapack', False):
+            raise EasyBuildError('ELPA support requires ScaLAPACK')
+        if LooseVersion(self.version) == LooseVersion('7.3') and self.toolchain.options.get('openmp', False):
+            raise EasyBuildError('QE 7.3 with cmake does not support ELPA with OpenMP')
+        self.cfg.update('configopts', '-DQE_ENABLE_ELPA=ON')
 
     def _add_gipaw(self):
         """Enable GIPAW for Quantum ESPRESSO."""
-        res = []
-        if self.cfg.get('with_gipaw', False):
-            if LooseVersion(self.version) == LooseVersion('7.3.1'):
-                # See issue: https://github.com/dceresoli/qe-gipaw/issues/19
-                raise EasyBuildError('GIPAW will fail to compile in QE 7.3.1')
-            res = ['gipaw']
-            self.check_bins += ['gipaw.x']
+        if LooseVersion(self.version) == LooseVersion('7.3.1'):
+            # See issue: https://github.com/dceresoli/qe-gipaw/issues/19
+            raise EasyBuildError('GIPAW will fail to compile in QE 7.3.1')
+        res = ['gipaw']
+        self.check_bins += ['gipaw.x']
         return res
 
     def _add_d3q(self):
         """Enable D3Q for Quantum ESPRESSO."""
-        res = []
-        if self.cfg.get('with_d3q', False):
-            if LooseVersion(self.version) <= LooseVersion('7.3.1'):
-                # See issues:
-                # https://gitlab.com/QEF/q-e/-/issues/666
-                # https://github.com/anharmonic/d3q/issues/13
-                raise EasyBuildError('D3Q compilation will fail for QE 7.3 and 7.3.1')
-            res = ['d3q']
-            self.check_bins += [
-                'd3_asr3.x', 'd3_db.x', 'd3_import_shengbte.x', 'd3_interpolate2.x', 'd3_lw.x', 'd3_q2r.x',
-                'd3_qha.x','d3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x', 'd3_rmzeu.x', 'd3_sparse.x',
-                'd3_sqom.x', 'd3_tk.x',
-                ]
+        if LooseVersion(self.version) <= LooseVersion('7.3.1'):
+            # See issues:
+            # https://gitlab.com/QEF/q-e/-/issues/666
+            # https://github.com/anharmonic/d3q/issues/13
+            raise EasyBuildError('D3Q compilation will fail for QE 7.3 and 7.3.1')
+        res = ['d3q']
+        self.check_bins += [
+            'd3_asr3.x', 'd3_db.x', 'd3_import_shengbte.x', 'd3_interpolate2.x', 'd3_lw.x', 'd3_q2r.x',
+            'd3_qha.x','d3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x', 'd3_rmzeu.x', 'd3_sparse.x',
+            'd3_sqom.x', 'd3_tk.x',
+            ]
         return res
 
     def _add_qmcpack(self):
         """Enable QMCPACK for Quantum ESPRESSO."""
-        res = []
-        if self.cfg.get('with_qmcpack', False):
-            res = ['pw2qmcpack']
-            self.check_bins += ['pw2qmcpack.x']
+        res = ['pw2qmcpack']
+        self.check_bins += ['pw2qmcpack.x']
         return res
 
     def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""
 
         if LooseVersion(self.version) < LooseVersion('7.3'):
-            raise EasyBuildError('EB QuantumEspresso cmake is implemented for versions >= 7.3')
+            raise EasyBuildError('EB QuantumEspresso with cmake is implemented for versions >= 7.3')
 
         self._add_toolchains_opts()
         self._add_libraries()
@@ -268,7 +265,7 @@ def test_step(self):
                 )
         if num_fail > num_fail_thr:
             raise EasyBuildError(
-                'Test suite failed with more than %d failures %d' % (num_fail_thr, num_fail)
+                'Test suite failed with %d failures (%d failures permitted)' % (num_fail, num_fail_thr)
                 )
 
         return out

From f4b87a696f038dbaf4ad596a149b10d9be906381 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 18 Mar 2024 15:56:59 +0100
Subject: [PATCH 07/18] Linting

---
 easybuild/easyblocks/q/quantumespressocmake.py | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index b9f003b37ab..bb4fd95949f 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -169,7 +169,7 @@ def _add_d3q(self):
         res = ['d3q']
         self.check_bins += [
             'd3_asr3.x', 'd3_db.x', 'd3_import_shengbte.x', 'd3_interpolate2.x', 'd3_lw.x', 'd3_q2r.x',
-            'd3_qha.x','d3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x', 'd3_rmzeu.x', 'd3_sparse.x',
+            'd3_qha.x', 'd3_qq2rr.x', 'd3q.x', 'd3_r2q.x', 'd3_recenter.x', 'd3_rmzeu.x', 'd3_sparse.x',
             'd3_sqom.x', 'd3_tk.x',
             ]
         return res
@@ -200,7 +200,7 @@ def configure_step(self):
 
         # Needed to avoid a DSO missing from command line linking error
         # https://gitlab.com/QEF/q-e/-/issues/667
-        if self.cfg.get('build_shared_libs', False) :
+        if self.cfg.get('build_shared_libs', False):
             ldflags = os.environ.get('LDFLAGS', '')
             ldflags += ' -Wl,--copy-dt-needed-entries '
             os.environ['LDFLAGS'] = ldflags
@@ -239,7 +239,6 @@ def test_step(self):
         passed = total - num_fail
         failures = []  # list of tests that failed, to be logged at the end
 
-
         # Example output for reported failures:
         # 635/635 Test #570: system--epw_wfpt-correctness ......................................***Failed    3.52 sec
         self.log.debug('Test suite output:')
@@ -279,9 +278,8 @@ def sanity_check_step(self):
         all_cond = len(targets) == 0 or 'all_currents' in targets
         pwall_cond = 'pwall' in targets
 
-
         # Standard binaries
-        if all_cond or 'cp' in targets :
+        if all_cond or 'cp' in targets:
             self.check_bins += ['cp.x', 'cppp.x', 'manycp.x', 'wfdd.x']
 
         if all_cond or 'epw' in targets:

From ac204f4f1cd4f080ccca811666b717bfa0bbc989 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Thu, 21 Mar 2024 12:49:38 +0100
Subject: [PATCH 08/18] Using `env.setvar` instead of `os.environ`

---
 easybuild/easyblocks/q/quantumespressocmake.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index bb4fd95949f..fa6977141ec 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -30,6 +30,7 @@
 import os
 import re
 
+import easybuild.tools.environment as env
 from easybuild.framework.easyconfig import CUSTOM
 from easybuild.tools import LooseVersion
 from easybuild.tools.build_log import EasyBuildError
@@ -201,9 +202,9 @@ def configure_step(self):
         # Needed to avoid a DSO missing from command line linking error
         # https://gitlab.com/QEF/q-e/-/issues/667
         if self.cfg.get('build_shared_libs', False):
-            ldflags = os.environ.get('LDFLAGS', '')
+            ldflags = os.getenv('LDFLAGS', '')
             ldflags += ' -Wl,--copy-dt-needed-entries '
-            os.environ['LDFLAGS'] = ldflags
+            env.setvar('LDFLAGS', ldflags)
 
         super(EB_QuantumESPRESSOcmake, self).configure_step()
 

From b3759f5458f20959afb0d6d48bc4995462c52589 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 22 Mar 2024 15:50:33 +0100
Subject: [PATCH 09/18] Added possibility to install with pre-downloaded
 submodules

---
 .../easyblocks/q/quantumespressocmake.py      | 47 +++++++++++++++++--
 1 file changed, 44 insertions(+), 3 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index fa6977141ec..2e845ded3d5 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -29,6 +29,7 @@
 """
 import os
 import re
+import shutil
 
 import easybuild.tools.environment as env
 from easybuild.framework.easyconfig import CUSTOM
@@ -44,6 +45,16 @@ class EB_QuantumESPRESSOcmake(CMakeMake):
     """Support for building and installing Quantum ESPRESSO."""
 
     TEST_SUITE_DIR = 'test-suite'
+    SUBMODULES = [
+        'lapack',
+        'mbd',
+        'devxlib',
+        'fox',
+        'd3q',
+        'qe-gipaw',
+        'pw2qmcpack',
+        'wannier90'
+    ]
 
     @staticmethod
     def extra_options():
@@ -166,7 +177,10 @@ def _add_d3q(self):
             # See issues:
             # https://gitlab.com/QEF/q-e/-/issues/666
             # https://github.com/anharmonic/d3q/issues/13
-            raise EasyBuildError('D3Q compilation will fail for QE 7.3 and 7.3.1')
+            if not os.path.exists(os.path.join(self.builddir, self.install_subdir, 'external', 'd3q', '.git')):
+                raise EasyBuildError(
+                    'D3Q compilation will fail for QE 7.3 and 7.3.1 without submodule downloaded from easyconfig.'
+                    )
         res = ['d3q']
         self.check_bins += [
             'd3_asr3.x', 'd3_db.x', 'd3_import_shengbte.x', 'd3_interpolate2.x', 'd3_lw.x', 'd3_q2r.x',
@@ -181,12 +195,36 @@ def _add_qmcpack(self):
         self.check_bins += ['pw2qmcpack.x']
         return res
 
+    def _copy_submodule_dirs(self):
+        """Copy submodule dirs downloaded by EB into XXX/external"""
+        for submod in self.SUBMODULES:
+            src = os.path.join(self.builddir, submod)
+            dst = os.path.join(self.builddir, self.install_subdir, 'external', submod)
+            if os.path.exists(src):
+                self.log.info('Copying submodule %s into %s' % (submod, dst))
+                # Remove empty directories and replace them with the downloaded submodule
+                if os.path.exists(dst):
+                    shutil.rmtree(dst)
+                shutil.move(src, dst)
+            else:
+                self.log.warning('Submodule %s not found at %s' % (submod, src))
+
+            # Trick QE to think that the submodule is already installed in case `keep_git_dir` is not used in
+            # the easyconfig file
+            gitf = os.path.join(dst, '.git')
+            if not os.path.exists(gitf):
+                os.mkdir(gitf)
+
     def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""
 
         if LooseVersion(self.version) < LooseVersion('7.3'):
             raise EasyBuildError('EB QuantumEspresso with cmake is implemented for versions >= 7.3')
 
+        # Needs to be before other functions that could check existance of .git for submodules to
+        # make compatibility checks
+        self._copy_submodule_dirs()
+
         self._add_toolchains_opts()
         self._add_libraries()
         self._add_plugins()
@@ -257,15 +295,18 @@ def test_step(self):
         # Allow for flaky tests (eg too strict thresholds on results for structure relaxation)
         num_fail = len(failures)
         num_fail_thr = self.cfg.get('test_suite_max_failed', 0)
-        # perc = spass / max(stot, 1)
         self.log.info('Total tests passed %d out of %d  (%.2f%%)' % (passed, total, perc * 100))
+        if failures:
+            self.log.warning('The following tests failed (and are not ignored):')
+            for failure in failures:
+                self.log.warning('|   ' + failure)
         if perc < thr:
             raise EasyBuildError(
                 'Test suite failed with less than %.2f %% (%.2f) success rate' % (thr * 100, perc * 100)
                 )
         if num_fail > num_fail_thr:
             raise EasyBuildError(
-                'Test suite failed with %d failures (%d failures permitted)' % (num_fail, num_fail_thr)
+                'Test suite failed with %d non-ignored failures (%d failures permitted)' % (num_fail, num_fail_thr)
                 )
 
         return out

From a91fabe30b722eb705d820ee3442bc2cfa3cfffb Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 22 Mar 2024 18:35:23 +0100
Subject: [PATCH 10/18] Fixed flags

---
 easybuild/easyblocks/q/quantumespressocmake.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 2e845ded3d5..c3899aaaf83 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -125,11 +125,11 @@ def _add_plugins(self):
 
     def _add_mpi(self):
         """Enable MPI for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DENABLE_MPI=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_MPI=ON')
 
     def _add_openmp(self):
         """Enable OpenMP for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DENABLE_OPENMP=ON')
+        self.cfg.update('configopts', '-DQE_ENABLE_OPENMP=ON')
 
     def _add_cuda(self):
         """Enable CUDA for Quantum ESPRESSO."""

From 7433a5e0abd5edacea855f577a8c4a3948d15971 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Mon, 25 Mar 2024 11:24:05 +0100
Subject: [PATCH 11/18] Ensure that options can also be disabled (plus error in
 compilation of d3q without mpi)

---
 .../easyblocks/q/quantumespressocmake.py      | 81 ++++++++++++-------
 1 file changed, 50 insertions(+), 31 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index c3899aaaf83..14c606572db 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -91,25 +91,17 @@ def __init__(self, *args, **kwargs):
 
     def _add_toolchains_opts(self):
         """Enable toolchain options for Quantum ESPRESSO."""
-        if self.toolchain.options.get('usempi', False):
-            self._add_mpi()
-        if self.toolchain.options.get('openmp', False):
-            self._add_openmp()
-        if self.cfg.get('with_cuda', False):
-            self._add_cuda()
+        self._add_mpi()
+        self._add_openmp()
+        self._add_cuda()
 
     def _add_libraries(self):
         """Enable external libraries for Quantum ESPRESSO."""
-        if self.cfg.get('with_scalapack', False):
-            self._add_scalapack()
-        if self.cfg.get('with_fox', False):
-            self._add_fox()
-        if get_software_root('libxc'):
-            self._add_libxc()
-        if get_software_root('ELPA'):
-            self._add_elpa()
-        if get_software_root('HDF5'):
-            self._add_hdf5()
+        self._add_scalapack()
+        self._add_fox()
+        self._add_hdf5()
+        self._add_libxc()
+        self._add_elpa()
 
     def _add_plugins(self):
         """Enable plugins for Quantum ESPRESSO."""
@@ -125,42 +117,67 @@ def _add_plugins(self):
 
     def _add_mpi(self):
         """Enable MPI for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DQE_ENABLE_MPI=ON')
+        if self.toolchain.options.get('usempi', False):
+            self.cfg.update('configopts', '-DQE_ENABLE_MPI=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_MPI=OFF')
 
     def _add_openmp(self):
         """Enable OpenMP for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DQE_ENABLE_OPENMP=ON')
+        if self.toolchain.options.get('openmp', False):
+            self.cfg.update('configopts', '-DQE_ENABLE_OPENMP=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_OPENMP=OFF')
 
     def _add_cuda(self):
         """Enable CUDA for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DQE_ENABLE_CUDA=ON')
-        self.cfg.update('configopts', '-DQE_ENABLE_OPENACC=ON')
+        if self.cfg.get('with_cuda', False):
+            self.cfg.update('configopts', '-DQE_ENABLE_CUDA=ON')
+            self.cfg.update('configopts', '-DQE_ENABLE_OPENACC=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_CUDA=OFF')
+            self.cfg.update('configopts', '-DQE_ENABLE_OPENACC=OFF')
 
     def _add_scalapack(self):
         """Enable ScaLAPACK for Quantum ESPRESSO."""
-        if not self.toolchain.options.get('usempi', False):
-            raise EasyBuildError('ScaLAPACK support requires MPI')
-        self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=ON')
+        if self.cfg.get('with_scalapack', False):
+            if not self.toolchain.options.get('usempi', False):
+                raise EasyBuildError('ScaLAPACK support requires MPI')
+            self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_SCALAPACK=OFF')
 
     def _add_fox(self):
         """Enable FoX for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DQE_ENABLE_FOX=ON')
+        if self.cfg.get('with_fox', False):
+            self.cfg.update('configopts', '-DQE_ENABLE_FOX=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_FOX=OFF')
 
     def _add_hdf5(self):
         """Enable HDF5 for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DQE_ENABLE_HDF5=ON')
+        if get_software_root('HDF5'):
+            self.cfg.update('configopts', '-DQE_ENABLE_HDF5=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_HDF5=OFF')
 
     def _add_libxc(self):
         """Enable LibXC for Quantum ESPRESSO."""
-        self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=ON')
+        if get_software_root('libxc'):
+            self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_LIBXC=OFF')
 
     def _add_elpa(self):
         """Enable ELPA for Quantum ESPRESSO."""
-        if not self.cfg.get('with_scalapack', False):
-            raise EasyBuildError('ELPA support requires ScaLAPACK')
-        if LooseVersion(self.version) == LooseVersion('7.3') and self.toolchain.options.get('openmp', False):
-            raise EasyBuildError('QE 7.3 with cmake does not support ELPA with OpenMP')
-        self.cfg.update('configopts', '-DQE_ENABLE_ELPA=ON')
+        if get_software_root('ELPA'):
+            if not self.cfg.get('with_scalapack', False):
+                raise EasyBuildError('ELPA support requires ScaLAPACK')
+            if LooseVersion(self.version) == LooseVersion('7.3') and self.toolchain.options.get('openmp', False):
+                raise EasyBuildError('QE 7.3 with cmake does not support ELPA with OpenMP')
+            self.cfg.update('configopts', '-DQE_ENABLE_ELPA=ON')
+        else:
+            self.cfg.update('configopts', '-DQE_ENABLE_ELPA=OFF')
 
     def _add_gipaw(self):
         """Enable GIPAW for Quantum ESPRESSO."""
@@ -181,6 +198,8 @@ def _add_d3q(self):
                 raise EasyBuildError(
                     'D3Q compilation will fail for QE 7.3 and 7.3.1 without submodule downloaded from easyconfig.'
                     )
+        if not self.toolchain.options.get('usempi', False):
+            raise EasyBuildError('D3Q support requires MPI enabled')
         res = ['d3q']
         self.check_bins += [
             'd3_asr3.x', 'd3_db.x', 'd3_import_shengbte.x', 'd3_interpolate2.x', 'd3_lw.x', 'd3_q2r.x',

From e14ec142323960619c2d5ef245a5284a8f35fa50 Mon Sep 17 00:00:00 2001
From: Davide Grassano <34096612+Crivella@users.noreply.github.com>
Date: Fri, 5 Apr 2024 10:32:30 +0200
Subject: [PATCH 12/18] Update easybuild/easyblocks/q/quantumespressocmake.py

Co-authored-by: ocaisa <alan.ocais@cecam.org>
---
 easybuild/easyblocks/q/quantumespressocmake.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 14c606572db..5b0cffc36c7 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -196,7 +196,7 @@ def _add_d3q(self):
             # https://github.com/anharmonic/d3q/issues/13
             if not os.path.exists(os.path.join(self.builddir, self.install_subdir, 'external', 'd3q', '.git')):
                 raise EasyBuildError(
-                    'D3Q compilation will fail for QE 7.3 and 7.3.1 without submodule downloaded from easyconfig.'
+                    'D3Q compilation will fail for QE 7.3 and 7.3.1 without submodule downloaded via sources in easyconfig.'
                     )
         if not self.toolchain.options.get('usempi', False):
             raise EasyBuildError('D3Q support requires MPI enabled')

From 311a819eb2f34fbd472060a4df4a73b34c0abb97 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 5 Apr 2024 10:47:45 +0200
Subject: [PATCH 13/18] Linting and version check

---
 easybuild/easyblocks/q/quantumespressocmake.py | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 5b0cffc36c7..d4bb9796820 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -196,7 +196,8 @@ def _add_d3q(self):
             # https://github.com/anharmonic/d3q/issues/13
             if not os.path.exists(os.path.join(self.builddir, self.install_subdir, 'external', 'd3q', '.git')):
                 raise EasyBuildError(
-                    'D3Q compilation will fail for QE 7.3 and 7.3.1 without submodule downloaded via sources in easyconfig.'
+                    'D3Q compilation will fail for QE 7.3 and 7.3.1 without submodule downloaded via' +
+                    'sources in easyconfig.'
                     )
         if not self.toolchain.options.get('usempi', False):
             raise EasyBuildError('D3Q support requires MPI enabled')
@@ -256,12 +257,13 @@ def configure_step(self):
         # Change format of timings to seconds only (from d/h/m/s)
         self.cfg.update('configopts', '-DQE_CLOCK_SECONDS=ON')
 
-        # Needed to avoid a DSO missing from command line linking error
-        # https://gitlab.com/QEF/q-e/-/issues/667
-        if self.cfg.get('build_shared_libs', False):
-            ldflags = os.getenv('LDFLAGS', '')
-            ldflags += ' -Wl,--copy-dt-needed-entries '
-            env.setvar('LDFLAGS', ldflags)
+        if LooseVersion(self.version) <= LooseVersion('7.3.1'):
+            # Needed to avoid a `DSO missing from command line` linking error
+            # https://gitlab.com/QEF/q-e/-/issues/667
+            if self.cfg.get('build_shared_libs', False):
+                ldflags = os.getenv('LDFLAGS', '')
+                ldflags += ' -Wl,--copy-dt-needed-entries '
+                env.setvar('LDFLAGS', ldflags)
 
         super(EB_QuantumESPRESSOcmake, self).configure_step()
 

From c9c8bc23943bab590d21e5ec3bdfbb88d3139841 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 5 Apr 2024 11:45:32 +0200
Subject: [PATCH 14/18] Fixed logic

---
 easybuild/easyblocks/q/quantumespressocmake.py | 12 +++++++-----
 1 file changed, 7 insertions(+), 5 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index d4bb9796820..48914d36f4e 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -220,20 +220,22 @@ def _copy_submodule_dirs(self):
         for submod in self.SUBMODULES:
             src = os.path.join(self.builddir, submod)
             dst = os.path.join(self.builddir, self.install_subdir, 'external', submod)
+
             if os.path.exists(src):
                 self.log.info('Copying submodule %s into %s' % (submod, dst))
                 # Remove empty directories and replace them with the downloaded submodule
                 if os.path.exists(dst):
                     shutil.rmtree(dst)
                 shutil.move(src, dst)
+
+                # Trick QE to think that the submodule is already installed in case `keep_git_dir` is not used in
+                # the easyconfig file
+                gitf = os.path.join(dst, '.git')
+                if not os.path.exists(gitf):
+                    os.mkdir(gitf)
             else:
                 self.log.warning('Submodule %s not found at %s' % (submod, src))
 
-            # Trick QE to think that the submodule is already installed in case `keep_git_dir` is not used in
-            # the easyconfig file
-            gitf = os.path.join(dst, '.git')
-            if not os.path.exists(gitf):
-                os.mkdir(gitf)
 
     def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""

From 0e0f27cd5b5f68f44b775fe94dc9aec3e03a6c58 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 5 Apr 2024 11:46:42 +0200
Subject: [PATCH 15/18] Lint

---
 easybuild/easyblocks/q/quantumespressocmake.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 48914d36f4e..74554223ff8 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -236,7 +236,6 @@ def _copy_submodule_dirs(self):
             else:
                 self.log.warning('Submodule %s not found at %s' % (submod, src))
 
-
     def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""
 

From 53b54bfb08f896058a87b0cc54f1f924c5916593 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 5 Apr 2024 15:21:39 +0200
Subject: [PATCH 16/18] Getting `nprocs` for test only in one place

---
 easybuild/easyblocks/q/quantumespressocmake.py | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/easybuild/easyblocks/q/quantumespressocmake.py b/easybuild/easyblocks/q/quantumespressocmake.py
index 74554223ff8..70a5df031bc 100644
--- a/easybuild/easyblocks/q/quantumespressocmake.py
+++ b/easybuild/easyblocks/q/quantumespressocmake.py
@@ -251,9 +251,9 @@ def configure_step(self):
         self._add_plugins()
 
         # Enable/configure test suite
-        nprocs = self.cfg.get('test_suite_nprocs', 1)
+        self._test_nprocs = self.cfg.get('test_suite_nprocs', 1)
         self.cfg.update('configopts', '-DQE_ENABLE_TEST=ON')
-        self.cfg.update('configopts', '-DTESTCODE_NPROCS=%d' % nprocs)
+        self.cfg.update('configopts', '-DTESTCODE_NPROCS=%d' % self._test_nprocs)
 
         # Change format of timings to seconds only (from d/h/m/s)
         self.cfg.update('configopts', '-DQE_CLOCK_SECONDS=ON')
@@ -275,8 +275,7 @@ def test_step(self):
         """
 
         thr = self.cfg.get('test_suite_threshold', 0.97)
-        nprocs = self.cfg.get('test_suite_nprocs', 1)
-        concurrent = max(1, self.cfg.get('parallel', 1) // nprocs)
+        concurrent = max(1, self.cfg.get('parallel', 1) // self._test_nprocs)
         allow_fail = self.cfg.get('test_suite_allow_failures', [])
 
         cmd = ' '.join([

From edcfec4334f7029112213a05784e75f9b644c3f8 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Fri, 5 Apr 2024 15:22:35 +0200
Subject: [PATCH 17/18] Check for QE < 7.3.1 on configmake easyblock

---
 easybuild/easyblocks/q/quantumespresso.py | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/easybuild/easyblocks/q/quantumespresso.py b/easybuild/easyblocks/q/quantumespresso.py
index 563890072a6..dad09fb4ea1 100644
--- a/easybuild/easyblocks/q/quantumespresso.py
+++ b/easybuild/easyblocks/q/quantumespresso.py
@@ -367,6 +367,12 @@ def _adjust_compiler_flags(self, comp_fam):
     def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""
 
+        if LooseVersion(self.version) < LooseVersion("7.3.1"):
+            raise EasyBuildError(
+                "QuantumESPRESSO 7.3.1 and later are not supported with the this easyblock (ConfigureMake), " +
+                "use the EB_QuantumESPRESSOcmake (CMakeMake) easyblock instead."
+                )
+
         # compose list of DFLAGS (flag, value, keep_stuff)
         # for guidelines, see include/defs.h.README in sources
         self.dflags = []

From a1cbcad0fdd0d0868ba80e77e904d637e29e6d05 Mon Sep 17 00:00:00 2001
From: Davide Grassano <34096612+Crivella@users.noreply.github.com>
Date: Fri, 5 Apr 2024 15:28:09 +0200
Subject: [PATCH 18/18] Update easybuild/easyblocks/q/quantumespresso.py

Co-authored-by: ocaisa <alan.ocais@cecam.org>
---
 easybuild/easyblocks/q/quantumespresso.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/q/quantumespresso.py b/easybuild/easyblocks/q/quantumespresso.py
index dad09fb4ea1..7d86dfabeb8 100644
--- a/easybuild/easyblocks/q/quantumespresso.py
+++ b/easybuild/easyblocks/q/quantumespresso.py
@@ -367,7 +367,7 @@ def _adjust_compiler_flags(self, comp_fam):
     def configure_step(self):
         """Custom configuration procedure for Quantum ESPRESSO."""
 
-        if LooseVersion(self.version) < LooseVersion("7.3.1"):
+        if LooseVersion(self.version) >= LooseVersion("7.3.1"):
             raise EasyBuildError(
                 "QuantumESPRESSO 7.3.1 and later are not supported with the this easyblock (ConfigureMake), " +
                 "use the EB_QuantumESPRESSOcmake (CMakeMake) easyblock instead."