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Updates to LAMMPS EasyBlock to work with development repo and builds in https://github.com/multixscale/dev.eessi.io-lammps-plugin-obmd #4005

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Updates to LAMMPS EasyBlock to work with development repo and builds in https://github.com/multixscale/dev.eessi.io-lammps-plugin-obmd #4005

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53 changes: 27 additions & 26 deletions easybuild/easyblocks/l/lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -658,7 +658,7 @@ def install_step(self):

mkdir(site_packages, parents=True)

self.lammpsdir = os.path.join(self.builddir, '%s-*' % self.name.lower())
self.lammpsdir = self.start_dir
self.python_dir = os.path.join(self.lammpsdir, 'python')

# The -i flag is added through a patch to the lammps source file python/install.py
Expand Down Expand Up @@ -730,39 +730,40 @@ def sanity_check_step(self, *args, **kwargs):

# add accelerator-specific tests
# INTEL package - it requires mpi4py - run only for updated easyconfigs >= 29Aug2024
if LooseVersion(self.version) >= LooseVersion('29Aug2024'):
custom_commands.append(
'from lammps import lammps; '
'l=lammps(cmdargs=["-sf", "intel"]).file("%s") if "INTEL" in lammps().installed_packages else None' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)
if self.cfg['kokkos']: # KOKKOS package
if self.cuda:
if run_gpu_tests:
if 'msst' in self.cfg['sanity_check_test_inputs']:
if LooseVersion(self.version) >= LooseVersion('29Aug2024'):
custom_commands.append(
'from lammps import lammps; '
'l=lammps(cmdargs=["-sf", "intel"]).file("%s") if "INTEL" in lammps().installed_packages else None' %
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line too long (121 > 120 characters)

os.path.join(self.installdir, "examples", "msst", "in.msst")
)
if self.cfg['kokkos']: # KOKKOS package
if self.cuda:
if run_gpu_tests:
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "kk", "-k", "on", "g", "1"]); '
'l.file("%s")' % os.path.join(self.installdir, "examples", "msst", "in.msst")
)
else: # CPU only
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "kk", "-k", "on", "g", "1"]); '
'l.file("%s")' % os.path.join(self.installdir, "examples", "msst", "in.msst")
'from lammps import lammps; l=lammps(cmdargs=["-sf", "kk", "-k", "on"]); l.file("%s")' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)
else: # CPU only
elif run_gpu_tests: # GPU package
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "kk", "-k", "on"]); l.file("%s")' %
'from lammps import lammps; l=lammps(cmdargs=["-sf", "gpu", "-pk", "gpu", "1"]); l.file("%s")' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)
elif run_gpu_tests: # GPU package
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "gpu", "-pk", "gpu", "1"]); l.file("%s")' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)
if self.toolchain.options.get('openmp', None): # OPENMP package
if self.toolchain.options.get('openmp', None): # OPENMP package
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "omp", "-pk", "omp", "2"]); l.file("%s")' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)
# OPT package
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "omp", "-pk", "omp", "2"]); l.file("%s")' %
'from lammps import lammps; l=lammps(cmdargs=["-sf", "opt"]); l.file("%s")' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)
# OPT package
custom_commands.append(
'from lammps import lammps; l=lammps(cmdargs=["-sf", "opt"]); l.file("%s")' %
os.path.join(self.installdir, "examples", "msst", "in.msst")
)

# mpirun command needs an l.finalize() in the sanity check from LAMMPS 29Sep2021
# This is actually not needed if mpi4py is installed, and can cause a crash in version 2025+
Expand Down
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