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Python -> Python3

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Anthony Scemama 2023-04-18 12:45:15 +02:00
parent e920be4587
commit d64dfb3d59
1 changed files with 1 additions and 1 deletions
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src/hartree_fock/10.hf.bats
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@ -39,7 +39,7 @@ rm -rf $EZFIO
qp create_ezfio -b def2-svp hcn.xyz -o $EZFIO qp create_ezfio -b def2-svp hcn.xyz -o $EZFIO
qp run scf qp run scf
mv hcn_charges.xyz ${EZFIO}_point_charges.xyz mv hcn_charges.xyz ${EZFIO}_point_charges.xyz
python write_pt_charges.py ${EZFIO} python3 write_pt_charges.py ${EZFIO}
qp set nuclei point_charges True qp set nuclei point_charges True
qp run scf | tee ${EZFIO}.pt_charges.out qp run scf | tee ${EZFIO}.pt_charges.out
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"