#!ccaffeine bootstrap file. 
# ------- don't change anything ABOVE this line.-------------
path set /usr/local/cca-chem-generic/lib
path append /usr/local/cca-chem-apps/lib
path append /afs/scl/user/fangp/nwchem-4.7/src/cca/obj/lib

repository get-global Chemistry.Chemistry_MoleculeFactory
repository get-global NWChem.Chemistry_QC_ModelFactory
repository get-global ChemDrivers.SimpleDriver

create Chemistry.Chemistry_MoleculeFactory molfactory
create NWChem.Chemistry_QC_ModelFactory chemfactory
create ChemDrivers.SimpleDriver driver

connect driver ModelFactory chemfactory ModelFactory
connect chemfactory MoleculeFactory molfactory MoleculeFactory

parameter chemfactory configure scratchParam /tmp
parameter chemfactory configure theoryParam scf
parameter chemfactory configure configParam /afs/scl/user/fangp/nwchem-4.7/src/cca/tests/water.cmp
parameter chemfactory configure coordParam /afs/scl/user/fangp/nwchem-4.7/src/cca/tests/h2o.xyz
parameter chemfactory configure basisSetParam sto-3g

go driver go

disconnect driver ModelFactory chemfactory ModelFactory
disconnect chemfactory MoleculeFactory molfactory MoleculeFactory

remove molfactory
remove chemfactory
remove driver

exit
