This is the cp2k.py(Easyblock) that i have written being based on (2918)

easybuild/easyblocks/c/cp2k.py

@@ -1,5 +1,5 @@
 ##
-# Copyright 2009-2024 Ghent University
+# 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),
@@ -35,14 +35,15 @@
 @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)
 """
 
 import fileinput
 import glob
 import re
 import os
 import sys
-from easybuild.tools import LooseVersion
+from distutils.version import LooseVersion
 
 import easybuild.tools.toolchain as toolchain
 from easybuild.framework.easyblock import EasyBlock
@@ -80,6 +81,7 @@ def __init__(self, *args, **kwargs):
 
         # used for both libsmm and libxsmm
         self.libsmm = ''
+        self.libsmm_path = ''
         self.modincpath = ''
         self.openmp = ''
 
@@ -103,14 +105,16 @@ def extra_options():
             'plumed': [None, "Enable PLUMED support", CUSTOM],
             'type': ['popt', "Type of build ('popt' or 'psmp')", CUSTOM],
             'typeopt': [True, "Enable optimization", CUSTOM],
+            'v2024': [False, "2024 version of CP2K", CUSTOM],
+            'gpuver': ['H100', "CUDA gpu version", CUSTOM],
         }
         return EasyBlock.extra_options(extra_vars)
 
     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
 
@@ -124,6 +128,10 @@ def configure_step(self):
         if self.cfg['type'] not in known_types:
             raise EasyBuildError("Unknown build type specified: '%s', known types are %s",
                                  self.cfg['type'], known_types)
+        if self.cfg['v2024'] and self.cfg['type'] == 'popt':
+            self.cfg['type'] = 'psmp'
+            setvar('OMP_NUM_THREADS', '1')
+            self.log.debug('In 2023 version popt is psmp with OMP_NUM_THREADS set to 1')
 
         # correct start dir, if needed
         # recent CP2K versions have a 'cp2k' dir in the unpacked 'cp2k' dir
@@ -154,13 +162,15 @@ 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'))
             dfs = [os.path.basename(os.path.splitext(x)[0]).replace('lib', '-D__HAS_') for x in libsmms]
             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
@@ -219,22 +229,39 @@ def configure_step(self):
         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 self.cfg['v2024']:
+                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 self.cfg['v2024']:
+                    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 self.cfg['v2024']:
+                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 -Werror'"
+                options['OFFLOAD_TARGET'] = 'cuda'
+                options['GPUVER'] = self.cfg['gpuver']
+                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', '')
 
@@ -302,7 +329,7 @@ def configure_common(self):
         # 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 self.cfg['v2024']:
             self.openmp = self.toolchain.get_flag('openmp')
 
         # determine which opt flags to use
@@ -342,28 +369,29 @@ def configure_common(self):
         cflags = os.getenv('CFLAGS')
         fflags = os.getenv('FFLAGS')
         fflags_lowopt = re.sub('-O[0-9]', '-O1', fflags)
+
         options = {
             'CC': os.getenv('MPICC'),
-            'CPP': '',
+            'AR': 'ar -r',
             'FC': '%s %s' % (os.getenv('MPIF90'), self.openmp),
             'LD': '%s %s' % (os.getenv('MPIF90'), self.openmp),
-            'AR': 'ar -r',
-            'CPPFLAGS': '',
-
             '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 -fopenmp -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', ''),
+
         }
 
         libint = get_software_root('LibInt')
@@ -410,7 +438,10 @@ 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 self.cfg['v2024']:
+                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
@@ -436,20 +467,14 @@ def configure_common(self):
                 options['LIBS'] += ' -L%s/lib -lxcf90 -lxc' % libxc
             else:
                 options['LIBS'] += ' -L%s/lib -lxc' % libxc
+
+            if self.cfg['v2024']:
+                options['INCS'] += ' -I%s/include ' % 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")
-        else:
-            self.log.info("libvori module not loaded, so building without support for Voronoi integration")
-
         return options
 
     def configure_intel_based(self):
@@ -498,7 +523,7 @@ 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)) $<\n"
+                                      "\t$(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)
@@ -544,20 +569,26 @@ 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',
-        })
+        if self.cfg['v2024']:
+            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) $(DFLAGS) ' \
+                                '-fmax-stack-var-size=32768'
+        else:
+            options.update({
+                # need this to prevent "Unterminated character constant beginning" errors
+                'FREE': '-ffree-form -ffree-line-length-none ',
+                'LDFLAGS': '$(FCFLAGS) ',
+                'OBJECTS_ARCHITECTURE': 'machine_gfortran.o',
+            })
+            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,
@@ -583,12 +614,18 @@ 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 self.cfg['v2024']:
+            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."""
         options['LIBS'] += ' %s %s' % (self.libsmm, os.getenv('LIBBLAS', ''))
+        if self.cfg['v2024']:
+            options['LDFLAGS'] += ' -L%s/lib ' % self.libsmm_path
+            options['INCS'] += ' -I%s/include ' % self.libsmm_path
         return options
 
     def configure_MKL(self, options):
@@ -624,24 +661,31 @@ def configure_MKL(self, options):
             options['INTEL_INCF'] = '$(INTEL_INC)/fftw'
             options['LIBS'] = '%s %s' % (os.getenv('LIBFFT', ''), options['LIBS'])
 
+        if self.cfg['v2024']:
+            options['LDFLAGS'] += ' %s ' % self.libsmm
+
         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':
+        if self.cfg['v2024']:
             libfft = os.getenv('LIBFFT_MT', '')
+            options['LIBS'] += ' -lfftw3_omp -lfftw3'
+            options['LDFLAGS'] += ' -L%s ' % os.getenv('FFT_LIB_DIR', '')
+            options['INCS'] += ' -I%s ' % os.getenv('FFT_INC_DIR', '')
         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', ''),  # GCC
+                'FFTW3INC': os.getenv('FFT_INC_DIR', ''),  # Intel
+                'FFTW3LIB': os.getenv('FFT_LIB_DIR', ''),  # Intel
+            })
 
+            if self.cfg['type'] == 'psmp':
+                libfft = os.getenv('LIBFFT_MT', '')
+            else:
+                libfft = 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):
@@ -729,15 +773,15 @@ def test_step(self):
             # 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]
+            regtest_script = os.path.join(self.cfg['start_dir'], 'tests', 'do_regtest.py')
+            regtest_cmd = [regtest_script, self.typearch, self.cfg['type']]
             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_script = os.path.join(self.cfg['start_dir'], 'tests', 'do_regtest.py')
                 regtest_cmd = [regtest_script, '-nocvs', '-quick', '-nocompile', '-config', cfg_fn]
 
             regtest_cmd = ' '.join(regtest_cmd)
@@ -781,7 +825,7 @@ def test_step(self):
                 '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),
-            }
+                }
 
             write_file(cfg_fn, cfg_txt)
             self.log.debug("Contents of %s: %s" % (cfg_fn, cfg_txt))