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pyqa replaced py python3 compatible test pyqa3. Should address item 7 of https://github.com/nwchemgit/nwchem/issues/136#issuecomment-522216314

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edoapra 2019-08-19 13:25:25 -07:00
parent ee61673fcc
commit 33ea9f4e69
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4 changed files with 4 additions and 3 deletions
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1
QA/doafewqmtests.mpi
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@ -22,6 +22,7 @@ fi
./runtests.mpi.unix procs $np small_intchk
./runtests.mpi.unix procs $np h2o_dk
./runtests.mpi.unix procs $np cosmo_h2o_dft
./runtests.mpi.unix procs $np pyqa3
#
./runtests.mpi.unix procs $np tddft_h2o
./runtests.mpi.unix procs $np tddft_n2+

2
QA/doqmtests
View file

@ -7,7 +7,7 @@ set np = 1
if ($1 !="") then
set np = $1
endif
./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3
./runtests.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab
./runtests.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse dft_s12gh c4h4_wfn

2
QA/doqmtests.mpi
View file

@ -24,7 +24,7 @@ fi
#--- small tests
#./runtests.mpi.unix procs $np testtask
./runtests.mpi.unix procs $np h2o_opt c2h4
./runtests.mpi.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
./runtests.mpi.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3
./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne rimp2_he scf_feco5 small_intchk tagcheck testtab
./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.mpi.unix procs $np cosmo_na cosmo_cl cosmo_nacl

2
QA/doqmtests_bash
View file

@ -11,7 +11,7 @@
./runtests.mpi.unix_bash h2o
./runtests.mpi.unix_bash hess_h2o
./runtests.mpi.unix_bash prop_h2o
./runtests.mpi.unix_bash pyqa
./runtests.mpi.unix_bash pyqa3
./runtests.mpi.unix_bash geom_zmatrix
./runtests.mpi.unix_bash rimp2_ne
./runtests.mpi.unix_bash rimp2_he