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selci not working, therefore its use is now deprecated. Removed from NWCHEM_MODULES=qm and from QA/doqmtests.mpi

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Edoardo Apra 2017-09-14 20:45:11 +00:00
parent e945ff5a2e
commit e69c8f4ae7
3 changed files with 6 additions and 8 deletions
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1
QA/doqmtests
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@ -100,7 +100,6 @@ echo "qmmm frequency test may fail"
./runtests.unix procs $np bf_cis
./runtests.unix procs $np oniom3
./runtests.unix procs $np cytosine_ccsd
./runtests.unix procs $np h2o_selci
#
#--- NEB test cases

3
QA/doqmtests.mpi
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@ -1,4 +1,4 @@
#!/bin/csh -f
elc
#
# $Id$
#
@ -341,7 +341,6 @@ endif
./runtests.mpi.unix procs $np bf_cis
./runtests.mpi.unix procs $np oniom3
./runtests.mpi.unix procs $np cytosine_ccsd
./runtests.mpi.unix procs $np h2o_selci
echo 'This test requires 16 processors to run quickly'
./runtests.mpi.unix procs $np tce_polar_ccsd_big
./runtests.mpi.unix procs $np hess_biph

10
src/config/make_nwchem_config
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@ -73,20 +73,20 @@ EXP_pnnl = $(EXP_all) python dntmc
EXP_alldev = develop $(EXP_all)
EXP_pnnldev = develop $(EXP_pnnl)
EXP_qm = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
optim stepper driver ccsd vib mcscf property solvation selci dplot mp2_grad esp etrans tce vscf dimqm
optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans tce vscf dimqm
EXP_smallqm = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
optim stepper driver vib qmd mcscf property solvation selci dplot \
optim stepper driver vib qmd mcscf property solvation dplot \
mp2_grad esp etrans vscf nwmd dimqm
EXP_smallqmmm = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
optim stepper driver vib qmd mcscf property solvation selci dplot \
optim stepper driver vib qmd mcscf property solvation dplot \
mp2_grad esp etrans vscf nwmd qmmm prepar analyz dimqm
EXP_notce = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
optim stepper driver ccsd vib mcscf property solvation selci dplot mp2_grad esp etrans vscf dimqm
optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans vscf dimqm
EXP_ver2 = prepar gradients mp2_grad stepper vib mcscf \
optim driver analyz diana
#plane_wave ... broken? RJH
EXP_qmandpw = nwpw NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
optim stepper driver ccsd vib mcscf property solvation selci dplot mp2_grad esp etrans vscf dimqm nwxc
optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans vscf dimqm nwxc
EXP_tps = prepar nwmd analyz diana
EXP_md = prepar nwmd analyz ddscf nwdft gradients esp
EXP_classical = prepar nwmd analyz