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Use sys.executable over explicit call to python #451

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Jan 14, 2025
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Use sys.executable over explicit call to python #451

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b3a0d04
Use sys.executable over explicit call to python which may not be avai…
susilehtola Sep 4, 2024
ae152e7
Update changelog.rst
loriab Jan 14, 2025
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1 change: 1 addition & 0 deletions docs/source/changelog.rst
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Expand Up @@ -44,6 +44,7 @@ Enhancements

Bug Fixes
+++++++++
- (:pr:`451`, :issue:`450`) Psi4 - Fixes bug in Psi4 detection when command `python` not available. @susilehtola, @topazus

Misc.
+++++
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2 changes: 1 addition & 1 deletion qcengine/programs/psi4.py
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Expand Up @@ -73,7 +73,7 @@ def found(raise_error: bool = False) -> bool:
psiapi = which_import("psi4", return_bool=True)

if psiapi and not psithon:
with popen(["python", "-c", "import psi4; print(psi4.executable)"]) as exc:
with popen([sys.executable, "-c", "import psi4; print(psi4.executable)"]) as exc:
exc["proc"].wait(timeout=30)
so, se, rc = exc["stdout"].strip(), exc["stderr"], exc["proc"].returncode
error_msg = f" In particular, psi4 module found but unable to load psi4 command into PATH. stdout: {so}, stderr: {se}"
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