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Update ELSI easyblock to support two new external dependencies #2602

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merged 2 commits into from
Oct 19, 2021
Merged

Update ELSI easyblock to support two new external dependencies #2602

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a03b9fb
Update ELSI easyblock to support two new external dependencies (NTPol…
micaeljtoliveira Jun 9, 2021
0fa4f28
Make sure the NTPoly lib is included in the libs list before before s…
micaeljtoliveira Oct 15, 2021
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20 changes: 19 additions & 1 deletion easybuild/easyblocks/e/elsi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@ def __init__(self, *args, **kwargs):
"""Initialize ELSI-specific variables."""
super(EB_ELSI, self).__init__(*args, **kwargs)
self.enable_sips = False
self.internal_ntpoly = True
self.env_suff = '_MT' if self.toolchain.options.get('openmp', None) else ''

@staticmethod
Expand Down Expand Up @@ -115,6 +116,21 @@ def configure_step(self):
else:
raise EasyBuildError("Could not find FFTW library or interface.")

ntpoly = get_software_root('NTPoly')
if ntpoly:
self.internal_ntpoly = False
self.log.info("Using external NTPoly.")
self.cfg.update('configopts', "-DUSE_EXTERNAL_NTPOLY=ON")
external_libs.append('NTPoly')
else:
self.log.info("No external NTPoly specified as dependency, building internal NTPoly.")

bsepack = get_software_root('bsepack')
if bsepack:
self.log.info("Using external BSEPACK.")
self.cfg.update('configopts', "-DENABLE_BSEPACK=ON -DUSE_EXTERNAL_BSEPACK=ON")
external_libs.extend(['bsepack', 'sseig'])

if get_software_root('imkl') or get_software_root('ScaLAPACK'):
external_libs.extend(re.findall(r'lib(.*?)\.a', os.environ['SCALAPACK%s_STATIC_LIBS' % self.env_suff]))
else:
Expand All @@ -131,7 +147,9 @@ def configure_step(self):
def sanity_check_step(self):
"""Custom sanity check for ELSI."""

libs = ['elsi', 'fortjson', 'MatrixSwitch', 'NTPoly', 'OMM']
libs = ['elsi', 'fortjson', 'MatrixSwitch', 'OMM']
if self.internal_ntpoly:
libs.append('NTPoly')
modules = [lib.lower() for lib in libs if lib != 'OMM']
modules.extend(['omm_ops', 'omm_params', 'omm_rand'])

Expand Down