LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

mend

Browse Source 
Beter automisation for put_pseudo_in_ezfio.py
This commit is contained in:
Thomas Applencourt 2015-04-10 16:20:28 +02:00
parent 96fed344ef
commit 409660b0c6
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
scripts/pseudo/create_ez.sh
View File

@ -8,4 +8,4 @@ echo "\`get_basis.sh\` need to be changed"
rm -R $1.ezfio
qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2
~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio/ --atom $1
~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio