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add PARSL_MPI_PREFIX as prefix #2197

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merged 7 commits into from
Jun 3, 2024
Merged

add PARSL_MPI_PREFIX as prefix #2197

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4c181ff
add PARSL_MPI_PREFIX as prefix
tomdemeyere May 31, 2024
e33dc94
pre-commit auto-fixes
pre-commit-ci[bot] May 31, 2024
74fa672
what was I thinking here?
tomdemeyere May 31, 2024
6f3c0d2
Merge remote-tracking branch 'origin/parsl_espresso' into parsl_espresso
tomdemeyere May 31, 2024
4a7f711
pre-commit auto-fixes
pre-commit-ci[bot] May 31, 2024
4c97156
Merge branch 'main' into parsl_espresso
Andrew-S-Rosen Jun 1, 2024
cb5f8a8
change is made in settings.py
tomdemeyere Jun 3, 2024
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5 changes: 5 additions & 0 deletions src/quacc/settings.py
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Original file line number Diff line number Diff line change
Expand Up @@ -465,8 +465,13 @@
cls, v: Union[str, tuple[str, str]]
) -> tuple[str, str]:
"""Clean up Espresso parallel command."""
parsl_mpi_prefix = os.environ.get("PARSL_MPI_PREFIX")

if isinstance(v, str):
v = (v, "")
if parsl_mpi_prefix:
v = (parsl_mpi_prefix, v[1])

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return v

@model_validator(mode="before")
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