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Fixed qp_import_trexio.py

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This commit is contained in:
Anthony Scemama 2024-11-01 10:36:32 +01:00
parent b68cc4ef9a
commit 869e45a7e5
1 changed files with 6 additions and 2 deletions
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6
scripts/qp_import_trexio.py
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@ -341,7 +341,9 @@ def write_ezfio(trexio_filename, filename):
print("OK")
else:
warnings.append("Integrals should be imported using `qp run import_trexio_integrals`")
if basis_type.lower() == "gaussian" and not cartesian:
warnings.append(f"Spherical AOs not handled by QP. Convert the TREXIO file using trexio_tools:\n trexio convert-to -t cartesian -o cartesian_{trexio_filename} {trexio_filename}")
warnings.append("Integrals should be imported using:\n qp run import_trexio_integrals")
print("None")
@ -516,6 +518,8 @@ def write_ezfio(trexio_filename, filename):
for w in warnings:
s = "-------------"
print (s)
print (w)