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 }