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fix h
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loriab committed Oct 26, 2023
1 parent bffdb18 commit f72de76
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
Original file line number Diff line number Diff line change
Expand Up @@ -329,7 +329,7 @@ jobs:
**{"molecule": kmol, "model": {"method": "mp2", "basis": "aug-cc-pvdz"}, "driver": "energy", "keywords": {"scf_type": "pk", "mp2_type": "conv"}}
)
input_files = {"dataH.msgpack": atin.serialize("msgpack-ext")}
with temporary_directory(suffix="_psi_scratch", messy=True) as tmpdir:
with qcng.util.temporary_directory(suffix="_psi_scratch", messy=True) as tmpdir:
run_cmd = [qcel.util.which("psi4"), '--nthread', '1', '--memory', '2.375GiB', '--qcschema', 'dataH.msgpack', '--messy', "--scratch", str(tmpdir)]
print(f"{run_cmd=}")
success, output = qcng.util.execute(run_cmd, input_files, ["dataH.msgpack"], as_binary=["dataH.msgpack"],
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