diff --git a/easybuild/easyblocks/c/cp2k.py b/easybuild/easyblocks/c/cp2k.py
index f754ddf5b16..145f283cc30 100644
--- a/easybuild/easyblocks/c/cp2k.py
+++ b/easybuild/easyblocks/c/cp2k.py
@@ -35,6 +35,9 @@
 @author: Damian Alvarez (Forschungszentrum Juelich GmbH)
 @author: Alan O'Cais (Forschungszentrum Juelich GmbH)
 @author: Balazs Hajgato (Free University Brussels (VUB))
+@author: O. Baris Malcioglu (Middle East Technical University)
+@author: Bibek Chapagain (Barcelona Supercomputing Center)
+@author: Pavel Tomanek (Inuits)
 """
 
 import fileinput
@@ -42,9 +45,8 @@
 import re
 import os
 import sys
-from easybuild.tools import LooseVersion
-
 import easybuild.tools.toolchain as toolchain
+from easybuild.tools import LooseVersion
 from easybuild.framework.easyblock import EasyBlock
 from easybuild.framework.easyconfig import CUSTOM
 from easybuild.tools.build_log import EasyBuildError
@@ -80,6 +82,7 @@ def __init__(self, *args, **kwargs):
 
         # used for both libsmm and libxsmm
         self.libsmm = ''
+        self.libsmm_path = ''
         self.modincpath = ''
         self.openmp = ''
 
@@ -90,19 +93,19 @@ def extra_options():
         extra_vars = {
             'extracflags': ['', "Extra CFLAGS to be added", CUSTOM],
             'extradflags': ['', "Extra DFLAGS to be added", CUSTOM],
-            'ignore_regtest_fails': [False, ("Ignore failures in regression test "
-                                             "(should be used with care)"), CUSTOM],
+            'ignore_regtest_fails': [False, "Ignore failures in regression test", CUSTOM],
             'library': [False, "Also build CP2K as a library", CUSTOM],
-            'maxtasks': [4, ("Maximum number of CP2K instances run at "
-                             "the same time during testing"), CUSTOM],
-            'modinc': [[], ("List of modinc's to use (*.f90], or 'True' to use "
-                            "all found at given prefix"), CUSTOM],
+            'modinc': [[], ("List of modinc's to use (*.f90), or 'True' to use all found at given prefix"), CUSTOM],
             'modincprefix': ['', "Intel MKL prefix for modinc include dir", CUSTOM],
             'runtest': [True, "Build and run CP2K tests", CUSTOM],
-            'omp_num_threads': [None, "Value to set $OMP_NUM_THREADS to during testing", CUSTOM],
+            'omp_num_threads': [None, "Value to set $OMP_NUM_THREADS to during testing, type=int", CUSTOM],
             'plumed': [None, "Enable PLUMED support", CUSTOM],
             'type': ['popt', "Type of build ('popt' or 'psmp')", CUSTOM],
             'typeopt': [True, "Enable optimization", CUSTOM],
+            'tests_maxtasks': [None, "--maxtasks in regtest command, type=int", CUSTOM],
+            'tests_mpiranks': [None, "--mpiranks in regtest command, type=int", CUSTOM],
+            'tests_maxerrors': [10000, "--maxerrors in regtest command, type=int", CUSTOM],
+            'tests_timeout': [10000, "--timeout in regtest command, type=int", CUSTOM],
         }
         return EasyBlock.extra_options(extra_vars)
 
@@ -110,7 +113,7 @@ def _generate_makefile(self, options):
         """Generate Makefile based on options dictionary and optional make instructions"""
 
         text = "# Makefile generated by CP2K easyblock in EasyBuild\n"
-        for key, value in sorted(options.items()):
+        for key, value in options.items():
             text += "%s = %s\n" % (key, value)
         return text + self.make_instructions
 
@@ -120,10 +123,16 @@ def configure_step(self):
         - generate Makefile
         """
 
+        cp2k_version = LooseVersion(self.version)
         known_types = ['popt', 'psmp']
         if self.cfg['type'] not in known_types:
-            raise EasyBuildError("Unknown build type specified: '%s', known types are %s",
-                                 self.cfg['type'], known_types)
+            raise EasyBuildError(
+                "Unknown build type specified: '%s', known types are %s", self.cfg['type'], known_types
+            )
+        if cp2k_version >= LooseVersion('2024') and self.cfg['type'] == 'popt':
+            self.cfg['type'] = 'psmp'
+            setvar('OMP_NUM_THREADS', '1')
+            self.log.debug('In 2024+ popt maps to psmp with OMP_NUM_THREADS=1')
 
         # correct start dir, if needed
         # recent CP2K versions have a 'cp2k' dir in the unpacked 'cp2k' dir
@@ -154,6 +163,7 @@ def configure_step(self):
         if libxsmm:
             self.cfg.update('extradflags', '-D__LIBXSMM')
             self.libsmm = '-lxsmm -lxsmmf'
+            self.libsmm_path = libxsmm
             self.log.debug('Using libxsmm %s' % libxsmm)
         elif libsmm:
             libsmms = glob.glob(os.path.join(libsmm, 'lib', 'libsmm_*nn.a'))
@@ -161,6 +171,7 @@ def configure_step(self):
             moredflags = ' ' + ' '.join(dfs)
             self.cfg.update('extradflags', moredflags)
             self.libsmm = ' '.join(libsmms)
+            self.libsmm_path = libsmm
             self.log.debug('Using libsmm %s (extradflags %s)' % (self.libsmm, moredflags))
 
         # obtain list of modinc's to use
@@ -193,7 +204,8 @@ def configure_step(self):
                 options = self.configure_BLAS_lib(options)
 
             # FFTW (no MKL involved)
-            if 'fftw3' in os.getenv('LIBFFT', ''):
+            fftw_loaded = get_software_root('FFTW') or 'fftw3' in os.getenv('LIBFFT', '')
+            if fftw_loaded:
                 options = self.configure_FFTW3(options)
 
             # LAPACK
@@ -214,26 +226,72 @@ def configure_step(self):
             options['LIBS'] += ' -lplumed'
             options['DFLAGS'] += ' -D__PLUMED2'
 
+        # SIRIUS
+        sirius = get_software_root('SIRIUS')
+        if sirius:
+            options['DFLAGS'] += ' -D__SIRIUS'
+
+            # includes for sirius.mod
+            include_dir = os.path.join(sirius, 'include', 'sirius')
+            if os.path.isdir(include_dir):
+                options['INCS'] += f' -I{include_dir}'
+            else:
+                options['INCS'] += f" -I{os.path.join(sirius, 'include')}"
+
+            # ensure C++ linker flags are OK
+            if not options.get('CXX'):
+                options['CXX'] = os.getenv('MPICXX') or 'mpicxx'
+
+            # library search paths
+            for libdir in (os.path.join(sirius, 'lib'), os.path.join(sirius, 'lib64')):
+                if os.path.isdir(libdir):
+                    options['LDFLAGS'] += f' -L{libdir}'
+
+            options['LIBS'] += ' -lsirius -lstdc++ -ldl'
+
         # ELPA
         elpa = get_software_root('ELPA')
         if elpa:
             options['LIBS'] += ' -lelpa'
             elpa_inc_dir = os.path.join(elpa, 'include', 'elpa-%s' % get_software_version('ELPA'), 'modules')
-            options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
+            if cp2k_version >= LooseVersion('2024'):
+                options['INCS'] += ' -I%s ' % elpa_inc_dir
+            else:
+                options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
             if LooseVersion(self.version) >= LooseVersion('6.1'):
                 elpa_ver = ''.join(get_software_version('ELPA').split('.')[:2])
                 options['DFLAGS'] += ' -D__ELPA=%s' % elpa_ver
                 elpa_inc_dir = os.path.join(elpa, 'include', 'elpa-%s' % get_software_version('ELPA'), 'elpa')
-                options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
+                if cp2k_version >= LooseVersion('2024'):
+                    options['INCS'] += ' -I%s ' % elpa_inc_dir
+                else:
+                    options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
             else:
                 options['DFLAGS'] += ' -D__ELPA3'
 
         # CUDA
         cuda = get_software_root('CUDA')
         if cuda:
-            options['DFLAGS'] += ' -D__ACC -D__DBCSR_ACC'
-            options['LIBS'] += ' -lcudart -lcublas -lcufft -lrt'
-            options['NVCC'] = ' nvcc'
+            if cp2k_version >= LooseVersion('2024'):
+                # find cuda compute capabilities and pass it to ARCH_NUMBER
+                # from https://github.com/cp2k/cp2k/blob/v2025.2/exts/build_dbcsr/Makefile#L78
+                get_gpu_cc = run_shell_cmd('nvidia-smi --query-gpu=compute_cap', hidden=True)
+                gpu_arch = get_gpu_cc.output.splitlines()[-1].strip().replace('.', '')
+
+                options['DFLAGS'] += ' -D__OFFLOAD_CUDA -D__DBCSR_ACC '
+                options['LIBS'] += ' -lcufft -lcudart -lnvrtc -lcuda -lcublas'
+                options['OFFLOAD_CC'] = 'nvcc'
+                options['OFFLOAD_FLAGS'] = "-O3 -g -w --std=c++11 $(DFLAGS) -Xcompiler='-fopenmp -Wall -Wextra' "
+                options['OFFLOAD_TARGET'] = 'cuda'
+                options['ARCH_NUMBER'] = gpu_arch
+                options['CXX'] = 'mpicxx'
+                options['CXXFLAGS'] = '-O3 -fopenmp -g -w --std=c++14 -fPIC $(DFLAGS) $(INCS)'
+            else:
+                options['DFLAGS'] += ' -D__ACC -D__DBCSR_ACC'
+                options['LIBS'] += ' -lcudart -lcublas -lcufft -lrt'
+                options['NVCC'] = ' nvcc'
+            # reset typearch
+            self.typearch = "Linux-x86-64-%s-cuda" % self.toolchain.name
 
         # avoid group nesting
         options['LIBS'] = options['LIBS'].replace('-Wl,--start-group', '').replace('-Wl,--end-group', '')
@@ -274,8 +332,10 @@ def prepmodinc(self):
                 modfiles = glob.glob(os.path.join(modincdir, '*.f90'))
 
             else:
-                raise EasyBuildError("prepmodinc: Please specify either a boolean value or a list of files in modinc "
-                                     "(found: %s).", self.cfg["modinc"])
+                raise EasyBuildError(
+                    "prepmodinc: Please specify either a boolean value or a list of files in modinc " "(found: %s).",
+                    self.cfg["modinc"],
+                )
 
             f77 = os.getenv('F77')
             if not f77:
@@ -299,10 +359,12 @@ def prepmodinc(self):
     def configure_common(self):
         """Common configuration for all toolchains"""
 
+        cp2k_version = LooseVersion(self.version)
+
         # openmp introduces 2 major differences
         # -automatic is default: -noautomatic -auto-scalar
         # some mem-bandwidth optimisation
-        if self.cfg['type'] == 'psmp':
+        if self.cfg['type'] == 'psmp' or cp2k_version >= LooseVersion('2024'):
             self.openmp = self.toolchain.get_flag('openmp')
 
         # determine which opt flags to use
@@ -316,8 +378,13 @@ def configure_common(self):
         # make sure a MPI-2 able MPI lib is used
         mpi2 = False
         if hasattr(self.toolchain, 'MPI_FAMILY') and self.toolchain.MPI_FAMILY is not None:
-            known_mpi2_fams = [toolchain.MPICH, toolchain.MPICH2, toolchain.MVAPICH2, toolchain.OPENMPI,
-                               toolchain.INTELMPI]
+            known_mpi2_fams = [
+                toolchain.MPICH,
+                toolchain.MPICH2,
+                toolchain.MVAPICH2,
+                toolchain.OPENMPI,
+                toolchain.INTELMPI,
+            ]
             mpi_fam = self.toolchain.mpi_family()
             if mpi_fam in known_mpi2_fams:
                 mpi2 = True
@@ -330,42 +397,50 @@ def configure_common(self):
             for mpi2lib in mpi2libs:
                 if get_software_root(mpi2lib):
                     mpi2 = True
-                    self.log.debug("Determined MPI2 compatibility based on loaded MPI module: %s")
+                    self.log.debug("Determined MPI2 compatibility based on loaded MPI module: %s" % mpi2lib)
                 else:
-                    self.log.debug("MPI-2 supporting MPI library %s not loaded.")
+                    self.log.debug("MPI-2 supporting MPI library %s not loaded." % mpi2lib)
 
         if not mpi2:
             raise EasyBuildError("CP2K needs MPI-2, no known MPI-2 supporting library loaded?")
 
-        cppflags = os.getenv('CPPFLAGS')
-        ldflags = os.getenv('LDFLAGS')
-        cflags = os.getenv('CFLAGS')
-        fflags = os.getenv('FFLAGS')
+        ldflags = os.getenv('LDFLAGS') or ''
+        fflags = os.getenv('FFLAGS') or ''
+        mpicc = os.getenv('MPICC') or getattr(self.toolchain, 'cc', 'mpicc')
+        mpif90 = os.getenv('MPIF90') or getattr(self.toolchain, 'fc', 'mpif90')
         fflags_lowopt = re.sub('-O[0-9]', '-O1', fflags)
         options = {
-            'CC': os.getenv('MPICC'),
-            'CPP': '',
-            'FC': '%s %s' % (os.getenv('MPIF90'), self.openmp),
-            'LD': '%s %s' % (os.getenv('MPIF90'), self.openmp),
+            'CC': mpicc,
             'AR': 'ar -r',
-            'CPPFLAGS': '',
-
+            'FC': mpif90,
+            'LD': mpif90,
             'FPIC': self.fpic,
+            'DFLAGS': ' -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG %s' % self.cfg['extradflags'],
+            'INCS': '',
+            'CFLAGS': '-O3 -fopenmp -ftree-vectorize -march=native -fno-math-errno -std=c11 $(FPIC) $(DEBUG) '
+            '$(INCS) $(DFLAGS) %s' % self.cfg['extracflags'],
             'DEBUG': self.debug,
-
-            'FCFLAGS': '$(FCFLAGS%s)' % optflags,
+            'FREE': '',
+            'FCFLAGS': '$(FCFLAGS%s) $(INCS)' % optflags,
             'FCFLAGS2': '$(FCFLAGS%s)' % regflags,
-
-            'CFLAGS': ' %s %s %s $(FPIC) $(DEBUG) %s ' % (cflags, cppflags, ldflags, self.cfg['extracflags']),
-            'DFLAGS': ' -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG %s' % self.cfg['extradflags'],
-
-            'LIBS': os.getenv('LIBS', ''),
-
             'FCFLAGSNOOPT': '$(DFLAGS) $(CFLAGS) -O0  $(FREE) $(FPIC) $(DEBUG)',
             'FCFLAGSOPT': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags,
             'FCFLAGSOPT2': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags_lowopt,
+            'LDFLAGS': '$(FCFLAGS) %s ' % ldflags,
+            'LIBS': os.getenv('LIBS', ''),
         }
 
+        # Make LIBXSMM visible for all CP2K versions (2023.x and 2024+)
+        if self.libsmm_path:
+            # headers / .mod
+            options['INCS'] += f' -I{self.libsmm_path}/include'
+            # library search path (keep both lib and lib64 in case)
+            options['LDFLAGS'] += f' -L{self.libsmm_path}/lib'
+            lib64 = os.path.join(self.libsmm_path, 'lib64')
+            if os.path.isdir(lib64):
+                options['LDFLAGS'] += f' -L{lib64}'
+
+        # LIBINT
         libint = get_software_root('LibInt')
         if libint:
             options['DFLAGS'] += ' -D__LIBINT'
@@ -411,12 +486,16 @@ def configure_common(self):
             options['LIBS'] += ' %s -lstdc++ %s' % (libint_libs, libint_wrapper)
 
             # add Libint include dir to $FCFLAGS
-            options['FCFLAGS'] += ' -I' + os.path.join(libint, 'include')
+            if cp2k_version >= LooseVersion('2024'):
+                options['INCS'] += ' -I' + os.path.join(libint, 'include')
+            else:
+                options['FCFLAGS'] += ' -I' + os.path.join(libint, 'include')
 
         else:
             # throw a warning, since CP2K without Libint doesn't make much sense
             self.log.warning("Libint module not loaded, so building without Libint support")
 
+        # LIBXC
         libxc = get_software_root('libxc')
         if libxc:
             cur_libxc_version = get_software_version('libxc')
@@ -431,25 +510,21 @@ def configure_common(self):
                 raise EasyBuildError("This version of CP2K is not compatible with libxc < %s" % libxc_min_version)
 
             if LooseVersion(cur_libxc_version) >= LooseVersion('4.0.3'):
-                # cfr. https://www.cp2k.org/howto:compile#k_libxc_optional_wider_choice_of_xc_functionals
                 options['LIBS'] += ' -L%s/lib -lxcf03 -lxc' % libxc
             elif LooseVersion(cur_libxc_version) >= LooseVersion('2.2'):
                 options['LIBS'] += ' -L%s/lib -lxcf90 -lxc' % libxc
             else:
                 options['LIBS'] += ' -L%s/lib -lxc' % libxc
-            self.log.info("Using Libxc-%s" % cur_libxc_version)
-        else:
-            self.log.info("libxc module not loaded, so building without libxc support")
 
-        libvori = get_software_root('libvori')
-        if libvori:
-            if LooseVersion(self.version) >= LooseVersion('8.1'):
-                options['LIBS'] += ' -lvori'
-                options['DFLAGS'] += ' -D__LIBVORI'
-            else:
-                raise EasyBuildError("This version of CP2K does not suppport libvori")
+            # only add existing include dirs
+            inc_main = os.path.join(libxc, 'include')
+            inc_sub = os.path.join(libxc, 'include', 'libxc')
+            if os.path.isdir(inc_main):
+                options['INCS'] += f' -I{inc_main}'
+            if os.path.isdir(inc_sub):
+                options['INCS'] += f' -I{inc_sub}'
         else:
-            self.log.info("libvori module not loaded, so building without support for Voronoi integration")
+            self.log.info("libxc module not loaded, so building without libxc support")
 
         return options
 
@@ -458,8 +533,12 @@ def configure_intel_based(self):
 
         # based on guidelines available at
         # http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/
-        intelurl = ''.join(["http://software.intel.com/en-us/articles/",
-                            "build-cp2k-using-intel-fortran-compiler-professional-edition/"])
+        intelurl = ''.join(
+            [
+                "http://software.intel.com/en-us/articles/",
+                "build-cp2k-using-intel-fortran-compiler-professional-edition/",
+            ]
+        )
 
         options = self.configure_common()
 
@@ -467,18 +546,17 @@ def configure_intel_based(self):
         if self.modincpath:
             extrainc = '-I%s' % self.modincpath
 
-        options.update({
-            # -Vaxlib : older options
-            'FREE': '-fpp -free',
-
-            # SAFE = -assume protect_parens -fp-model precise -ftz  # causes problems, so don't use this
-            'SAFE': '-assume protect_parens -no-unroll-aggressive',
-
-            'INCFLAGS': '$(DFLAGS) -I$(INTEL_INC) -I$(INTEL_INCF) %s' % extrainc,
-
-            'LDFLAGS': '$(INCFLAGS) ',
-            'OBJECTS_ARCHITECTURE': 'machine_intel.o',
-        })
+        options.update(
+            {
+                # -Vaxlib : older options
+                'FREE': '-fpp -free',
+                # SAFE = -assume protect_parens -fp-model precise -ftz  # causes problems, so don't use this
+                'SAFE': '-assume protect_parens -no-unroll-aggressive',
+                'INCFLAGS': '$(DFLAGS) -I$(INTEL_INC) -I$(INTEL_INCF) %s' % extrainc,
+                'LDFLAGS': options['LDFLAGS'] + ' $(INCFLAGS) ',
+                'OBJECTS_ARCHITECTURE': 'machine_intel.o',
+            }
+        )
 
         options['DFLAGS'] += ' -D__INTEL'
 
@@ -498,8 +576,9 @@ def configure_intel_based(self):
 
         # Required due to memory leak that occurs if high optimizations are used (from CP2K 7.1 intel-popt-makefile)
         if ifortver >= LooseVersion("2018.5"):
-            self.make_instructions += "mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F\n" \
-                "\t$(FC) -c $(subst O2,O0,$(FCFLAGSOPT)) $<\n"
+            self.make_instructions += (
+                "mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F\n" "\t$(FC) -c $(subst O2,O0,$(FCFLAGSOPT)) $<\n"
+            )
             self.log.info("Optimization level of mp2_optimize_ri_basis.F was decreased to '-O0'")
 
         # RHEL8 intel/2020a lots of CPASSERT failed (due to high optimization in cholesky decomposition)
@@ -544,21 +623,34 @@ def configure_intel_based(self):
 
     def configure_GCC_based(self):
         """Configure for GCC based toolchains"""
-        options = self.configure_common()
 
-        options.update({
-            # need this to prevent "Unterminated character constant beginning" errors
-            'FREE': '-ffree-form -ffree-line-length-none',
-
-            'LDFLAGS': '$(FCFLAGS)',
-            'OBJECTS_ARCHITECTURE': 'machine_gfortran.o',
-        })
+        cp2k_version = LooseVersion(self.version)
+        options = self.configure_common()
+        if cp2k_version >= LooseVersion('2024'):
+            options.update(
+                {
+                    # need this to prevent "Unterminated character constant beginning" errors
+                    'FREE': '-ffree-form -ffree-line-length-none -std=f2008',
+                }
+            )
+            options['FCFLAGSOPT'] = (
+                '-O3 -ftree-vectorize -march=native -fno-math-errno -fopenmp '
+                '-fPIC $(FREE) $(DFLAGS)'
+            )
+            options['FCFLAGSOPT2'] = options['FCFLAGSOPT'].replace('-O3', '-O2')
+        else:
+            options.update(
+                {
+                    # need this to prevent "Unterminated character constant beginning" errors
+                    'FREE': '-ffree-form -ffree-line-length-none ',
+                    'OBJECTS_ARCHITECTURE': 'machine_gfortran.o',
+                }
+            )
+            options['FCFLAGSOPT'] += ' $(DFLAGS) $(CFLAGS) -fmax-stack-var-size=32768'
+            options['FCFLAGSOPT2'] += ' $(DFLAGS) $(CFLAGS)'
 
         options['DFLAGS'] += ' -D__GFORTRAN'
 
-        options['FCFLAGSOPT'] += ' $(DFLAGS) $(CFLAGS) -fmax-stack-var-size=32768'
-        options['FCFLAGSOPT2'] += ' $(DFLAGS) $(CFLAGS)'
-
         gcc_version = get_software_version('GCCcore') or get_software_version('GCC')
         if LooseVersion(gcc_version) >= LooseVersion('10.0') and LooseVersion(self.version) <= LooseVersion('7.1'):
             # -fallow-argument-mismatch is required for CP2K 7.1 (and older) when compiling with GCC 10.x & more recent,
@@ -573,6 +665,8 @@ def configure_GCC_based(self):
     def configure_ACML(self, options):
         """Configure for AMD Math Core Library (ACML)"""
 
+        cp2k_version = LooseVersion(self.version)
+
         openmp_suffix = ''
         if self.openmp:
             openmp_suffix = '_mp'
@@ -584,11 +678,19 @@ def configure_ACML(self, options):
         blas = os.getenv('LIBBLAS', '')
         blas = blas.replace('gfortran64', 'gfortran64%s' % openmp_suffix)
         options['LIBS'] += ' %s %s %s' % (self.libsmm, os.getenv('LIBSCALAPACK', ''), blas)
+        if cp2k_version >= LooseVersion('2024'):
+            options['LDFLAGS'] += ' -L%s/lib ' % self.libsmm_path
+            options['INCS'] += ' -I%s/include ' % self.libsmm_path
 
         return options
 
     def configure_BLAS_lib(self, options):
         """Configure for BLAS library."""
+
+        cp2k_version = LooseVersion(self.version)
+        if cp2k_version >= LooseVersion('2024'):
+            options['LDFLAGS'] += ' -L%s/lib ' % self.libsmm_path
+            options['INCS'] += ' -I%s/include ' % self.libsmm_path
         options['LIBS'] += ' %s %s' % (self.libsmm, os.getenv('LIBBLAS', ''))
         return options
 
@@ -628,21 +730,26 @@ def configure_MKL(self, options):
         return options
 
     def configure_FFTW3(self, options):
-        """Configure for FFTW3"""
-
-        options.update({
-            'FFTW_INC': os.getenv('FFT_INC_DIR', ''),  # GCC
-            'FFTW3INC': os.getenv('FFT_INC_DIR', ''),  # Intel
-            'FFTW3LIB': os.getenv('FFT_LIB_DIR', ''),  # Intel
-        })
-
-        options['DFLAGS'] += ' -D__FFTW3'
-        if self.cfg['type'] == 'psmp':
-            libfft = os.getenv('LIBFFT_MT', '')
+        cp2k_version = LooseVersion(self.version)
+        if cp2k_version >= LooseVersion('2024'):
+            options['LIBS'] += ' -lfftw3_omp -lfftw3'
+            libdir = os.getenv('FFT_LIB_DIR')
+            incdir = os.getenv('FFT_INC_DIR')
+            if libdir:
+                options['LDFLAGS'] += f' -L{libdir}'
+            if incdir:
+                options['INCS'] += f' -I{incdir}'
         else:
-            libfft = os.getenv('LIBFFT', '')
-        options['LIBS'] += ' -L%s %s' % (os.getenv('FFT_LIB_DIR', '.'), libfft)
-
+            options.update(
+                {
+                    'FFTW_INC': os.getenv('FFT_INC_DIR', ''),
+                    'FFTW3INC': os.getenv('FFT_INC_DIR', ''),
+                    'FFTW3LIB': os.getenv('FFT_LIB_DIR', ''),
+                }
+            )
+            libfft = os.getenv('LIBFFT_MT', '') if self.cfg['type'] == 'psmp' else os.getenv('LIBFFT', '')
+            options['LIBS'] += ' -L%s %s' % (os.getenv('FFT_LIB_DIR', '.'), libfft)
+        options['DFLAGS'] += ' -D__FFTW3'
         return options
 
     def configure_LAPACK(self, options):
@@ -713,86 +820,122 @@ def test_step(self):
                 return
 
             if self.cfg['omp_num_threads']:
-                setvar('OMP_NUM_THREADS', self.cfg['omp_num_threads'])
+                setvar('OMP_NUM_THREADS', str(self.cfg['omp_num_threads']))
 
             # change to root of build dir
             change_dir(self.builddir)
 
-            # use regression test reference output if available
-            # try and find an unpacked directory that starts with 'LAST-'
-            regtest_refdir = None
-            for d in os.listdir(self.builddir):
-                if d.startswith("LAST-"):
-                    regtest_refdir = d
-                    break
-
-            # location of do_regtest script
-            cfg_fn = 'cp2k_regtest.cfg'
-
-            regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest')
-            regtest_cmd = [regtest_script, '-nobuild', '-config', cfg_fn]
-            if LooseVersion(self.version) < LooseVersion('7.1'):
-                # -nosvn option was removed in CP2K 7.1
-                regtest_cmd.insert(1, '-nosvn')
-
-            # older version of CP2K
-            if not os.path.exists(regtest_script):
-                regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'do_regtest')
-                regtest_cmd = [regtest_script, '-nocvs', '-quick', '-nocompile', '-config', cfg_fn]
+            # set maxtasks to parallel if not specified in easyconfig file
+            tests_maxtasks = self.cfg['tests_maxtasks'] or self.cfg.parallel
 
-            regtest_cmd = ' '.join(regtest_cmd)
+            if LooseVersion(self.version) >= LooseVersion('2025'):
+                exedir = os.path.join(self.cfg['start_dir'], 'exe', self.typearch)
+            else:
+                exedir = self.typearch
 
-            # patch do_regtest so that reference output is used
-            if regtest_refdir:
-                self.log.info("Using reference output available in %s" % regtest_refdir)
-                try:
-                    for line in fileinput.input(regtest_script, inplace=1, backup='.orig.refout'):
-                        line = re.sub(r"^(dir_last\s*=\${dir_base})/.*$", r"\1/%s" % regtest_refdir, line)
-                        sys.stdout.write(line)
-                except IOError as err:
-                    raise EasyBuildError("Failed to modify '%s': %s", regtest_script, err)
+            if LooseVersion(self.version) >= LooseVersion('2023.1'):
+                if LooseVersion(self.version) > LooseVersion('2024.0'):
+                    regtest_script = os.path.join(self.cfg['start_dir'], 'tests', 'do_regtest.py')
+                else:
+                    # only v2023.2 has test script in different directory
+                    regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest.py')
+                regtest_cmd = [
+                    regtest_script,
+                    f"--maxtasks {tests_maxtasks}",  # parallel by default
+                    f"--maxerrors {self.cfg['tests_maxerrors']}",  # 10 000 by default
+                    f"--timeout {self.cfg['tests_timeout']}",  # 10 000 by default
+                    "--debug",
+                    # set --mpiranks test flag only when tests_mpiranks is set, 2 by default
+                    *([f"--mpiranks {self.cfg['tests_mpiranks']}"] if self.cfg['tests_mpiranks'] else []),
+                    # set --ompthreads test flag only when omp_num_threads is set, 2 by default
+                    *([f"--ompthreads {self.cfg['omp_num_threads']}"] if self.cfg['omp_num_threads'] else []),
+                    exedir,
+                    self.cfg['type'],
+                ]
+
+            else:  # older versions up to v2023.1
+                # configuration file for CP2K's test suite
+                cfg_fn = 'cp2k_regtest.cfg'
+
+                regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest')
+                regtest_cmd = [regtest_script, '-nobuild', '-config', cfg_fn]
+
+                if LooseVersion(self.version) < LooseVersion('7.1'):
+                    # -nosvn option was removed in CP2K 7.1
+                    regtest_cmd.insert(1, '-nosvn')
+
+                # older version of CP2K
+                if not os.path.exists(regtest_script):
+                    regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'do_regtest')
+                    regtest_cmd = [regtest_script, '-nocvs', '-quick', '-nocompile', '-config', cfg_fn]
+
+                # patch do_regtest so that reference output is used
+                # use regression test reference output if available
+                # try and find an unpacked directory that starts with 'LAST-'
+                regtest_refdir = None
+                for d in os.listdir(self.builddir):
+                    if d.startswith("LAST-"):
+                        regtest_refdir = d
+                        break
 
-            else:
-                self.log.info("No reference output found for regression test, just continuing without it...")
+                if regtest_refdir:
+                    self.log.info("Using reference output available in %s" % regtest_refdir)
+                    try:
+                        for line in fileinput.input(regtest_script, inplace=1, backup='.orig.refout'):
+                            line = re.sub(r"^(dir_last\s*=\${dir_base})/.*$", r"\1/%s" % regtest_refdir, line)
+                            sys.stdout.write(line)
+                    except IOError as err:
+                        raise EasyBuildError("Failed to modify '%s': %s", regtest_script, err)
 
-            # prefer using 4 cores, since some tests require/prefer square (n^2) numbers or powers of 2 (2^n)
-            test_core_cnt = min(self.cfg.parallel, 4)
-            if get_avail_core_count() < test_core_cnt:
-                raise EasyBuildError("Cannot run MPI tests as not enough cores (< %s) are available", test_core_cnt)
-            else:
-                self.log.info("Using %s cores for the MPI tests" % test_core_cnt)
-
-            # configure regression test
-            cfg_txt = '\n'.join([
-                'FORT_C_NAME="%(f90)s"',
-                'dir_base=%(base)s',
-                'cp2k_version=%(cp2k_version)s',
-                'dir_triplet=%(triplet)s',
-                'export ARCH=${dir_triplet}',
-                'cp2k_dir=%(cp2k_dir)s',
-                'leakcheck="YES"',
-                'maxtasks=%(maxtasks)s',
-                'cp2k_run_prefix="%(mpicmd_prefix)s"',
-            ]) % {
-                'f90': os.getenv('F90'),
-                'base': os.path.dirname(os.path.normpath(self.cfg['start_dir'])),
-                'cp2k_version': self.cfg['type'],
-                'triplet': self.typearch,
-                'cp2k_dir': os.path.basename(os.path.normpath(self.cfg['start_dir'])),
-                'maxtasks': self.cfg['maxtasks'],
-                'mpicmd_prefix': self.toolchain.mpi_cmd_for('', test_core_cnt),
-            }
+                else:
+                    self.log.info("No reference output found for regression test, just continuing without it...")
 
-            write_file(cfg_fn, cfg_txt)
-            self.log.debug("Contents of %s: %s" % (cfg_fn, cfg_txt))
+                # prefer using 4 cores, since some tests require/prefer square (n^2) numbers or powers of 2 (2^n)
+                test_core_cnt = min(self.cfg.parallel, 4)
+                if get_avail_core_count() < test_core_cnt:
+                    raise EasyBuildError("Cannot run MPI tests as not enough cores (< %s) are available", test_core_cnt)
+                else:
+                    self.log.info("Using %s cores for the MPI tests" % test_core_cnt)
+
+                # configure regression test
+                cfg_txt = '\n'.join(
+                    [
+                        'FORT_C_NAME="%(f90)s"',
+                        'dir_base=%(base)s',
+                        'cp2k_version=%(cp2k_version)s',
+                        'dir_triplet=%(triplet)s',
+                        'export ARCH=${dir_triplet}',
+                        'cp2k_dir=%(cp2k_dir)s',
+                        'leakcheck="YES"',
+                        'maxtasks=%(maxtasks)s',
+                        'cp2k_run_prefix="%(mpicmd_prefix)s"',
+                    ]
+                ) % {
+                    'f90': os.getenv('F90'),
+                    'base': os.path.dirname(os.path.normpath(self.cfg['start_dir'])),
+                    'cp2k_version': self.cfg['type'],
+                    'triplet': self.typearch,
+                    'cp2k_dir': os.path.basename(os.path.normpath(self.cfg['start_dir'])),
+                    'maxtasks': tests_maxtasks,
+                    'mpicmd_prefix': self.toolchain.mpi_cmd_for('', test_core_cnt),
+                }
+
+                write_file(cfg_fn, cfg_txt)
+                self.log.debug("Contents of %s: %s" % (cfg_fn, cfg_txt))
 
             # run regression test
+            regtest_cmd = ' '.join(regtest_cmd)
             regtest = run_shell_cmd(regtest_cmd, fail_on_error=False)
-
-            if regtest.exit_code == 0:
-                self.log.info("Regression test output:\n%s" % regtest.output)
+            if regtest.exit_code == 0 and regtest.output:
+                self.log.info(f"Regression test output:\n{regtest.output}")
+            elif regtest.exit_code == 0:
+                raise EasyBuildError("Regression test failed: there is no output, tests probably did not run.")
+            elif regtest.exit_code != 0 and self.cfg['ignore_regtest_fails']:
+                self.log.info(
+                    f"Regression test failed (non-zero exit code), but you set ignore_regtest_fails:\n{regtest.output}"
+                )
             else:
-                raise EasyBuildError("Regression test failed (non-zero exit code): %s", regtest.output)
+                raise EasyBuildError(f"Regression test failed (non-zero exit code):\n{regtest.output}")
 
             # pattern to search for regression test summary
             re_pattern = r"number\s+of\s+%s\s+tests\s+(?P<cnt>[0-9]+)"
@@ -818,8 +961,9 @@ def test_report(test_result):
                 cnt = None
                 res = regexp.search(regtest.output)
                 if not res:
-                    raise EasyBuildError("Finding number of %s tests in regression test summary failed",
-                                         test_result.lower())
+                    raise EasyBuildError(
+                        "Finding number of %s tests in regression test summary failed", test_result.lower()
+                    )
                 else:
                     cnt = int(res.group('cnt'))
 
@@ -918,10 +1062,7 @@ def sanity_check_step(self):
         """Custom sanity check for CP2K"""
 
         cp2k_type = self.cfg['type']
-        custom_paths = {
-            'files': ["bin/%s.%s" % (x, cp2k_type) for x in ["cp2k", "cp2k_shell"]],
-            'dirs': ["tests"]
-        }
+        custom_paths = {'files': ["bin/%s.%s" % (x, cp2k_type) for x in ["cp2k", "cp2k_shell"]], 'dirs': ["tests"]}
         if self.cfg['library']:
             custom_paths['files'].append(os.path.join('lib', 'libcp2k.a'))
             custom_paths['files'].append(os.path.join('include', 'libcp2k.h'))