From c34171898240886d820f80d5d7d2ba7aaacf2f53 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 7 Feb 2023 13:23:00 +0100 Subject: [PATCH] fixed the 10.hf.bats --- src/hartree_fock/10.hf.bats | 1 + 1 file changed, 1 insertion(+) diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index a52ce075..20b59603 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -42,6 +42,7 @@ python write_pt_charges.py hcn.ezfio qp set nuclei point_charges True qp run scf | tee hcn.ezfio.pt_charges.out energy="$(ezfio get hartree_fock energy)" +rm -rf hcn.ezfio good=-92.76613324421798 eq $energy $good $thresh }