loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

create_ezfio.sh

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-03-25 23:18:37 +01:00
parent 77785bc060
commit fb8af9da5a
2 changed files with 9 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
Ref/Molecules/g09/CH3.xyz
View File

@ -3,4 +3,5 @@ C
H,1,CH H,1,CH
H,1,CH,2,120. H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0 H,1,CH,2,120.,3,180.,0
CH=1.08130823 CH=1.08130823

8
Ref/Molecules/g09/create_ezfio.sh Executable file
View File

@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done