From 869e45a7e58e208371cb57f9b536499ce2e349ac Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 1 Nov 2024 10:36:32 +0100 Subject: [PATCH] Fixed qp_import_trexio.py --- scripts/qp_import_trexio.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 5fa98cd5..4373d90e 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -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") @@ -516,7 +518,9 @@ def write_ezfio(trexio_filename, filename): for w in warnings: - print(w) + s = "-------------" + print (s) + print (w)