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qmmm additions (from 4.7 branch)

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Edoardo Apra 2005-01-06 01:49:25 +00:00
parent 5c1aad0308
commit ced385b9fb
5 changed files with 54 additions and 2 deletions
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4
QA/doqmtests
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@ -1,6 +1,6 @@
#!/bin/csh -f
#
# $Id: doqmtests,v 1.49 2004-12-22 21:17:21 edo Exp $
# $Id: doqmtests,v 1.50 2005-01-06 01:49:25 edo Exp $
#
#--- small tests
set np = 1
@ -58,6 +58,8 @@ echo 'Please check the final values for the last optimized structure.'
./runtests.unix procs $np tce_rohf_uccsd
./runtests.unix procs $np oniom1
./runtests.unix procs $np c60_ecp
# qmmm tests
/runtests.unix procs $np asa_qmmm
#--- long may not run on workstations
./runtests.unix procs $np aump2
./runtests.unix procs $np n2_ccsd

4
QA/doqmtests.mpi
View file

@ -1,6 +1,6 @@
#!/bin/csh -f
#
# $Id: doqmtests.mpi,v 1.7 2004-12-31 00:55:43 edo Exp $
# $Id: doqmtests.mpi,v 1.8 2005-01-06 01:49:25 edo Exp $
#
#--- small tests
./runtests.mpi.unix procs $1 auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
@ -52,6 +52,8 @@ echo 'Please check the final values for the last optimized structure.'
./runtests.mpi.unix procs $1 tce_uhf_uccsd
./runtests.mpi.unix procs $1 oniom1
./runtests.mpi.unix procs $1 c60_ecp
# qmmm tests
/runtests.unix procs $np asa_qmmm
#--- long may not run on workstations
./runtests.mpi.unix procs $1 aump2
./runtests.mpi.unix procs $1 n2_ccsd

17
QA/runtest.unix
View file

@ -188,6 +188,17 @@ foreach TEST ($args_2_use)
set esp_test_run = 1
endif
#
#MV
# qmmm will be signified by the presence of
# empty file named "qmmm"
set qmmm_test_run = 0
if( -f $TESTDIR/qmmm) then
set qmmm_test_run = 1
# if qmmm run md is off
set md_test_run = 0
endif
#MV
if (! -f $TESTDIR/$INPUTFILE) then
echo cannot access $TESTDIR/$INPUTFILE
@ -223,6 +234,12 @@ foreach TEST ($args_2_use)
if(-f $TESTDIR/$PDBFILE) cp $TESTDIR/$PDBFILE $SCRATCHDIR
if(-f $TESTDIR/$MRINPUTFILE) cp $TESTDIR/$MRINPUTFILE $SCRATCHDIR
endif
if($qmmm_test_run) then
cp $TESTDIR/*rst $SCRATCHDIR
cp $TESTDIR/*top $SCRATCHDIR
endif
#
# copy the ESP file
#

15
QA/runtests.mpi.unix
View file

@ -197,6 +197,17 @@ foreach TEST ($args_2_use)
set esp_test_run = 1
endif
#
#MV
# qmmm will be signified by the presence of
# empty file named "qmmm"
set qmmm_test_run = 0
if( -f $TESTDIR/qmmm) then
set qmmm_test_run = 1
# if qmmm run md is off
set md_test_run = 0
endif
#MV
if (! -f $TESTDIR/$INPUTFILE) then
echo cannot access $TESTDIR/$INPUTFILE
@ -230,6 +241,10 @@ foreach TEST ($args_2_use)
if(-f $TESTDIR/$PDBFILE) cp $TESTDIR/$PDBFILE $SCRATCHDIR
if(-f $TESTDIR/$MRINPUTFILE) cp $TESTDIR/$MRINPUTFILE $SCRATCHDIR
endif
if($qmmm_test_run) then
cp $TESTDIR/*rst $SCRATCHDIR
cp $TESTDIR/*top $SCRATCHDIR
endif
#
# copy the ESP file
#

16
QA/runtests.unix
View file

@ -189,6 +189,17 @@ foreach TEST ($args_2_use)
if( -f $TESTDIR/$ESPFILE) then
set esp_test_run = 1
endif
#MV
# qmmm will be signified by the presence of
# empty file named "qmmm"
set qmmm_test_run = 0
if( -f $TESTDIR/qmmm) then
set qmmm_test_run = 1
# if qmmm run md is off
set md_test_run = 0
endif
#MV
#
if (! -f $TESTDIR/$INPUTFILE) then
@ -223,6 +234,11 @@ foreach TEST ($args_2_use)
if(-f $TESTDIR/$PDBFILE) cp $TESTDIR/$PDBFILE $SCRATCHDIR
if(-f $TESTDIR/$MRINPUTFILE) cp $TESTDIR/$MRINPUTFILE $SCRATCHDIR
endif
if($qmmm_test_run) then
cp $TESTDIR/*rst $SCRATCHDIR
cp $TESTDIR/*top $SCRATCHDIR
endif
#
# copy the ESP file
#