LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Python -> Python3

Browse Source
This commit is contained in:
Anthony Scemama 2023-04-18 12:45:15 +02:00
parent e920be4587
commit d64dfb3d59
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/hartree_fock/10.hf.bats
View File

@ -39,7 +39,7 @@ rm -rf $EZFIO
qp create_ezfio -b def2-svp hcn.xyz -o $EZFIO
qp run scf
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 run scf | tee ${EZFIO}.pt_charges.out
energy="$(ezfio get hartree_fock energy)"