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Update QuantumESPRESSO easyblock - add pretestopts + GPU test cmd #4053

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Merged
Crivella merged 2 commits into from
Jan 30, 2026
+8 −4
Merged

Update QuantumESPRESSO easyblock - add pretestopts + GPU test cmd #4053

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b46d6c3
Update quantumespresso.py - pretestopts + gpu test cmd
pavelToman Jan 22, 2026
ef5b454
Update quantumespresso.py - fix whitespace
pavelToman Jan 22, 2026
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12 changes: 8 additions & 4 deletions easybuild/easyblocks/q/quantumespresso.py
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Original file line number Diff line number Diff line change
Expand Up @@ -359,7 +359,7 @@ def test_step(self):
return

# Fix for https://github.com/easybuilders/easybuild-easyblocks/issues/3650
pre_test_opts = ""
pretestopts = ""
if self.cfg.get('test_mpi_socket_binding', True):
mpi_fam = self.toolchain.mpi_family()
if mpi_fam == toolchain.OPENMPI:
Expand All @@ -370,14 +370,18 @@ def test_step(self):
else:
env_name = 'OMPI_MCA_hwloc_base_bind_to_socket'
env_value = '1'
pre_test_opts = f'export {env_name}={env_value} && '
pretestopts += f'export {env_name}={env_value} && '

pretestopts += self.cfg.get('pretestopts', '')
thr = self.cfg.get('test_suite_threshold', 0.97)
# When compiled with OpenMP some tests silently requests up to 4 threads
concurrent = max(1, self.cfg.parallel // (self._test_nprocs * 4))
allow_fail = self.cfg.get('test_suite_allow_failures', [])

cmd = f'{pre_test_opts} ctest -j{concurrent} --output-on-failure'
if self.cfg.get('with_cuda', False):
cmd = f'{pretestopts} ctest -j1 --output-on-failure'
else:
concurrent = max(1, self.cfg.parallel // (self._test_nprocs * 4))
cmd = f'{pretestopts} ctest -j{concurrent} --output-on-failure'

res = run_shell_cmd(cmd, fail_on_error=False)
out = res.output
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