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4fbadeb08a
new file: b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb new file: c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb new file: g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb new file: m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb new file: m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb new file: p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb new file: p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb new file: q/qcengine/qcengine-0.24.1-foss-2021b.eb new file: q/qcengine/qcengine-0.24.1-psi4.patch new file: q/qcengine/qcengine-0.26.0-foss-2021b.eb new file: q/qcengine/qcengine-0.26.0-psi4.patch new file: s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb deleted: c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
21 lines
1.3 KiB
Diff
21 lines
1.3 KiB
Diff
From: Alexander Grund <Flamefire@users.noreply.github.com>
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Date: Mon, 5 Dec 2022 17:03:50 +0100
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[PATCH] Prepend psiimport path instead of overwriting `$PYTHONPATH`
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When `psi4` binary is found but the Python package is not we should not overwrite the `$PYTHONPATH` before importing `psi4` as that may cause other required packages to be not found anymore. Hence prepend it. See #292
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---
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diff --git a/qcengine-0.26.0.orig/qcengine/programs/psi4.py b/qcengine-0.26.0/qcengine/programs/psi4.py
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index 7dd4d5e..437cdea 100644
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--- a/qcengine-0.26.0.orig/qcengine/programs/psi4.py
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+++ b/qcengine-0.26.0/qcengine/programs/psi4.py
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@@ -66,7 +66,9 @@ class Psi4Harness(ProgramHarness):
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if psiapi and not psithon:
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psiimport = str(Path(which_import("psi4")).parent.parent)
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env = os.environ.copy()
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- env["PYTHONPATH"] = psiimport
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+ pythonpath = env.get("PYTHONPATH")
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+ # Prepend psiimport to $PYTHONPATH (carefull if it's empty/unset)
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+ env["PYTHONPATH"] = os.pathsep.join([psiimport, pythonpath] if pythonpath else [psiimport])
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with popen(["python", "-c", "import psi4; print(psi4.executable[:-5])"], popen_kwargs={"env": env}) as exc:
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exc["proc"].wait(timeout=30)
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os.environ["PATH"] += os.pathsep + exc["stdout"].split()[-1]
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