From e69c8f4ae766bb3660ffebedfc852abe70cdfd36 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 14 Sep 2017 20:45:11 +0000 Subject: [PATCH] selci not working, therefore its use is now deprecated. Removed from NWCHEM_MODULES=qm and from QA/doqmtests.mpi --- QA/doqmtests | 1 - QA/doqmtests.mpi | 3 +-- src/config/make_nwchem_config | 10 +++++----- 3 files changed, 6 insertions(+), 8 deletions(-) diff --git a/QA/doqmtests b/QA/doqmtests index 012e2528f1..9ed53905fb 100755 --- a/QA/doqmtests +++ b/QA/doqmtests @@ -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 diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 34c6b3f82e..ada58941b3 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -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 diff --git a/src/config/make_nwchem_config b/src/config/make_nwchem_config index dc9c704b2c..0902746461 100644 --- a/src/config/make_nwchem_config +++ b/src/config/make_nwchem_config @@ -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