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Update nwchem authored by Jason's avatar Jason
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packages/nwchem.md
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......@@ -174,6 +174,14 @@ Modify src/inp/inp.F
sed -i 's/#if defined(DECOSF)/#if defined(ARMFLANG) || defined(DECOSF)/' $NWCHEM_TOP/src/inp/inp.F
```
Modify src/optim/string/string.F
```
sed -i 's/logical freeze1,freezeN,projection1/logical freeze1,freezeN,projection1,tmpVar/' $NWCHEM_TOP/src/optim/string/string.F
sed -i '/if ( .not. (task_gradient(rtdb).or.ignore))/a\ tmpVar = task_gradient(rtdb)' $NWCHEM_TOP/src/optim/string/string.F
sed -i '/tmpVar = task_gradient(rtdb)/a\ if ( .not. (tmpVar.or.ignore))' $NWCHEM_TOP/src/optim/string/string.F
sed -i 's/ if ( .not. (task_gradient(rtdb).or.ignore))/* if ( .not. (task_gradient(rtdb).or.ignore))/' $NWCHEM_TOP/src/optim/string/string.F
```
### Build configuration
```
cd $NWCHEM_TOP
......