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correctly pass down optimization flags in CP2K easyblock #1293

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Dec 12, 2017
Merged

correctly pass down optimization flags in CP2K easyblock #1293

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21 changes: 9 additions & 12 deletions easybuild/easyblocks/c/cp2k.py
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Original file line number Diff line number Diff line change
Expand Up @@ -150,7 +150,7 @@ def configure_step(self):
if self.cfg['extracflags']:
self.log.info("Using extra CFLAGS: %s" % self.cfg['extracflags'])
if self.cfg['extradflags']:
self.log.info("Using extra CFLAGS: %s" % self.cfg['extradflags'])
self.log.info("Using extra DFLAGS: %s" % self.cfg['extradflags'])

# lib(x)smm support
libsmm = get_software_root('libsmm')
Expand Down Expand Up @@ -335,13 +335,11 @@ def configure_common(self):
if not mpi2:
raise EasyBuildError("CP2K needs MPI-2, no known MPI-2 supporting library loaded?")

# pick up optarch value from toolchain, when optarch toolchain option is enabled or --optarch=GENERIC is used
optarch = ''
if self.toolchain.options.get('optarch', False) or build_option('optarch') == OPTARCH_GENERIC:
# take into account that a '-' is missing for the first compiler flag, but also that optarch may be empty
if self.toolchain.options.option('optarch'):
optarch = '-%s' % self.toolchain.options.option('optarch')

cppflags = os.getenv('CPPFLAGS')
ldflags = os.getenv('LDFLAGS')
cflags = os.getenv('CFLAGS')
fflags = os.getenv('FFLAGS')
fflags_lowopt = re.sub('-O[0-9]', '-O1', fflags)
options = {
'CC': os.getenv('MPICC'),
'CPP': '',
Expand All @@ -356,15 +354,14 @@ def configure_common(self):
'FCFLAGS': '$(FCFLAGS%s)' % optflags,
'FCFLAGS2': '$(FCFLAGS%s)' % regflags,

'CFLAGS': ' %s %s $(FPIC) $(DEBUG) %s ' % (os.getenv('CPPFLAGS'), os.getenv('LDFLAGS'),
self.cfg['extracflags']),
'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': '-O2 $(FREE) $(SAFE) $(FPIC) $(DEBUG) %s' % optarch,
'FCFLAGSOPT2': '-O1 $(FREE) $(SAFE) $(FPIC) $(DEBUG) %s' % optarch,
'FCFLAGSOPT': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags,
'FCFLAGSOPT2': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags_lowopt,
}

libint = get_software_root('LibInt')
Expand Down