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update CP2K easyblock for recent versions (>= 7.0) #2069

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Merged
migueldiascosta merged 2 commits into from
Aug 14, 2020
Merged

update CP2K easyblock for recent versions (>= 7.0) #2069

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90d0b8e
update CP2K easyblock for recent versions (>= 7.0) [WIP]
boegel May 28, 2020
1c9c58c
add path to Libint's include dir to $FCFLAGS when configuring CP2K build
boegel Aug 11, 2020
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26 changes: 15 additions & 11 deletions easybuild/easyblocks/c/cp2k.py
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Original file line number Diff line number Diff line change
Expand Up @@ -409,6 +409,9 @@ def configure_common(self):
options['LIBINTLIB'] = '%s/lib' % libint
options['LIBS'] += ' %s -lstdc++ %s' % (libint_libs, libint_wrapper)

# add Libint include dir to $FCFLAGS
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")
Expand Down Expand Up @@ -618,19 +621,20 @@ def build_step(self):
-build_and_install
"""

makefiles = os.path.join(self.cfg['start_dir'], 'makefiles')
change_dir(makefiles)
if LooseVersion(self.version) < LooseVersion('7.0'):
makefiles = os.path.join(self.cfg['start_dir'], 'makefiles')
change_dir(makefiles)

# modify makefile for parallel build
parallel = self.cfg['parallel']
if parallel:
# modify makefile for parallel build
parallel = self.cfg['parallel']
if parallel:

try:
for line in fileinput.input('Makefile', inplace=1, backup='.orig.patchictce'):
line = re.sub(r"^PMAKE\s*=.*$", "PMAKE\t= $(SMAKE) -j %s" % parallel, line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Can't modify/write Makefile in %s: %s", makefiles, err)
try:
for line in fileinput.input('Makefile', inplace=1, backup='.orig.patchictce'):
line = re.sub(r"^PMAKE\s*=.*$", "PMAKE\t= $(SMAKE) -j %s" % parallel, line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Can't modify/write Makefile in %s: %s", makefiles, err)

# update make options with MAKE
self.cfg.update('buildopts', 'MAKE="make -j %s"' % self.cfg['parallel'])
Expand Down