fixed the 10.hf.bats
continuous-integration/drone/push Build is failing
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continuous-integration/drone/push Build is failing
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@ -42,6 +42,7 @@ python write_pt_charges.py hcn.ezfio
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qp set nuclei point_charges True
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qp set nuclei point_charges True
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qp run scf | tee hcn.ezfio.pt_charges.out
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qp run scf | tee hcn.ezfio.pt_charges.out
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energy="$(ezfio get hartree_fock energy)"
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energy="$(ezfio get hartree_fock energy)"
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rm -rf hcn.ezfio
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good=-92.76613324421798
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good=-92.76613324421798
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eq $energy $good $thresh
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eq $energy $good $thresh
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}
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}
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