mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
print number of failed tests [ci skip]
This commit is contained in:
edoapra
parent
a34a128760
commit
d582586dca
3 changed files with 311 additions and 9 deletions
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@ -16,17 +16,28 @@ fi
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echo
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#
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myexit=0
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if [[ -z "${USE_LIBXC}" ]]; then
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echo 'not running libxc QAs since USE_LIBXC is not defined'
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else
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./runtests.mpi.unix procs $np libxc_he2+
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_li2freq
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc-h2o-camb3lyp-pol
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_he2p_wb97
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_ne2p_wb97x
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_o2_bnl
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_tddftgrad_n2_uks
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_tddftgrad_h2
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_rscan
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_waterdimer_bmk
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fi
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exit $myexit
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299
QA/doqmtests.mpi
299
QA/doqmtests.mpi
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@ -32,390 +32,681 @@ fi
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#
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#--- small tests
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#./runtests.mpi.unix procs $np testtask
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myexit=0
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./runtests.mpi.unix procs $np h2o_opt c2h4
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let "myexit+=$?"
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./runtests.mpi.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3
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let "myexit+=$?"
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./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne rimp2_he scf_feco5 small_intchk tagcheck testtab
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let "myexit+=$?"
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./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cosmo_na cosmo_cl cosmo_nacl
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cosmo_h2o_dft cosmo_h2o_bq be dft_s12gh
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_bsse dft_bsse_d3 dft_bsse_d3_opt bsse_dft_trimer bsse_tce_mult
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let "myexit+=$?"
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PERMANENT_DIR=`pwd`/testoutputs ./runtests.mpi.unix procs $np dft_hess_start dft_hess_rest
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let "myexit+=$?"
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./runtests.mpi.unix procs $np c4h4_wfn
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let "myexit+=$?"
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./runtests.mpi.unix procs $np disp_dimer_ch4 disp_dimer_ch4_cgmin h2o-b3lyp-disp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cosmo_h2cco2 cosmo_h2cco2mg cosmo_h2cco2mg_ecp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cosmo_h3co cosmo_h3co_ecp cosmo_h2cco2na cosmo_h3co_gp
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let "myexit+=$?"
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np_small=$(get_limit $np 16)
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./runtests.mpi.unix procs $np_small dplot
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
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let "myexit+=$?"
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./runtests.mpi.unix procs $np h2o_diag_to_cg h2o_cg_to_diag
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let "myexit+=$?"
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./runtests.mpi.unix procs $np h2o_diag_opt h2o_cg_opt h2o_diag_opt_ub3lyp h2o_cg_opt_ub3lyp h2o_cg_opt_rob3lyp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp
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let "myexit+=$?"
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#
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#--- small tests that should fail!
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echo ' '
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echo 'The oh2 test is testing the perl parsing script and SHOULD fail'
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./runtests.mpi.unix procs $np oh2
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let "myexit+=$?"
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#
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#--- medium tests
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./runtests.mpi.unix procs $np PhoWat_SMD_HF
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let "myexit+=$?"
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./runtests.mpi.unix procs $np CH3OH2pWat_SMD_M062X
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let "myexit+=$?"
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./runtests.mpi.unix procs $np CH3OH2pWat_SMD_M062X_opt
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_feco5
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_siosi3
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let "myexit+=$?"
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./runtests.mpi.unix procs $np adft_siosi3
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_cr2
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let "myexit+=$?"
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#./runtests.mpi.unix procs $np dft_mo3co
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./runtests.mpi.unix procs $np dft_x
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_mpw1k dft_li2freq
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let "myexit+=$?"
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./runtests.mpi.unix procs $np grad_ozone
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_ozone
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let "myexit+=$?"
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./runtests.mpi.unix procs $np hess_c6h6
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let "myexit+=$?"
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./runtests.mpi.unix procs $np hess_nh3_ub3lyp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np intchk
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let "myexit+=$?"
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echo 'The intermediate values for this test may cause some differences.'
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echo 'Please check the final values for the last optimized structure.'
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./runtests.mpi.unix procs $np sadsmall
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let "myexit+=$?"
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#
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#./runtests.mpi.unix procs $np sadbig
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./runtests.mpi.unix procs $np br2_dk
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let "myexit+=$?"
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./runtests.mpi.unix procs $np uo2_sodft
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let "myexit+=$?"
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./runtests.mpi.unix procs $np uo2_sodft_grad
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let "myexit+=$?"
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./runtests.mpi.unix procs $np si2cl6_gc
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let "myexit+=$?"
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np_small=$(get_limit $np 32)
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./runtests.mpi.unix procs $np_small pspw
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let "myexit+=$?"
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./runtests.mpi.unix procs $np_small pspw_SiC
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_blyp_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_revpbe_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_pbesol_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_tpss03_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_acm_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_becke97_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_becke98_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_hcth120_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_hcth147_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_hcth407_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_hcth_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_mpw1k_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_sogga_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_sogga11-x_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_beef_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_b3lyp_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_pbe0_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np pspw_hse_h2o
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let "myexit+=$?"
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np_small=$(get_limit $np 64)
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./runtests.mpi.unix procs $np_small pspw_md
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let "myexit+=$?"
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np_small=$(get_limit $np 32)
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./runtests.mpi.unix procs $np_small paw
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let "myexit+=$?"
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np_small=$(get_limit $np 16)
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./runtests.mpi.unix procs $np_small pspw_polarizability
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let "myexit+=$?"
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./runtests.mpi.unix procs $np_small pspw_stress
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let "myexit+=$?"
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np_small=$(get_limit $np 64)
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./runtests.mpi.unix procs $np_small band
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tddft_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tddft_h2o_uhf
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tddft_h2o_mxvc20
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tddft_h2o_uhf_mxvc20
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tddft_n2+
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tddft_ac_co
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dft_xdm1
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let "myexit+=$?"
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./runtests.mpi.unix procs $np natom_iorb
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_ccsd_t_h2o
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_h2o_dipole
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_h2o_eomcc
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_uhf_uccsd
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_cr_eom_t_ch_rohf
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_cr_eom_t_ozone
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_lr_ccsd_t
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_lr_ccsd_tq
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_ozone_2eorb
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_polar_ccsd_small
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_hyperpolar_ccsd_small
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_eomsd_eomsol1
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_cc2_c2
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ducc_be
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let "myexit+=$?"
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./runtests.mpi.unix procs $np n2_ccsdtoks
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#./runtests.mpi.unix procs $np li2h2_tce_ccsd # always hangs
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let "myexit+=$?"
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if [[ ! -z "$MRCC_METHODS" ]]; then
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# if ( "x$MRCC_METHODS" == "xy" ) then
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./runtests.mpi.unix procs $np tce_mrcc_bwcc
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_mrcc_mkcc
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let "myexit+=$?"
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./runtests.mpi.unix procs $np tce_mrcc_bwcc_subgroups
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# endif
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fi
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if [[ ! -z "$TCE_CUDA" ]]; then
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# if ("x$TCE_CUDA" == "xy") then
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./runtests.mpi.unix procs $np tce_cuda
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let "myexit+=$?"
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# endif
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fi
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if [[ ! -z "$EACCSD" ]]; then
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# if ("x$EACCSD" == "xy") then
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./runtests.mpi.unix procs $np tce_eaccsd_ozone
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let "myexit+=$?"
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# endif
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fi
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if [[ ! -z "$IPCCSD" ]]; then
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# if ("x$IPCCSD" == "xy") then
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./runtests.mpi.unix procs $np tce_ipccsd_f2
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let "myexit+=$?"
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# endif
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fi
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./runtests.mpi.unix procs $np oniom1
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let "myexit+=$?"
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./runtests.mpi.unix procs $np oniom2
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let "myexit+=$?"
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./runtests.mpi.unix procs $np oniom3
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let "myexit+=$?"
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np_small=$(get_limit $np 32)
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./runtests.mpi.unix procs $np_small oniom4
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let "myexit+=$?"
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./runtests.mpi.unix procs $np c60_ecp
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let "myexit+=$?"
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#
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# pure zora energy tests
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#
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./runtests.mpi.unix procs $np hi_zora_sf
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let "myexit+=$?"
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./runtests.mpi.unix procs $np xe_zora_sf
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let "myexit+=$?"
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./runtests.mpi.unix procs $np o2_zora_so
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let "myexit+=$?"
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./runtests.mpi.unix procs $np hi_zora_so
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let "myexit+=$?"
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# zora mp
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./runtests.mpi.unix procs $np au-sarc-zora-mp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np au2-sarc-zora-mp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np au2-sarc-zora-spinspin
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3radical_rot_mp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3radical_unrot_mp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cs-ano-uncontr-so
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cs-ano-uncontr
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let "myexit+=$?"
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./runtests.mpi.unix procs $np xe-zora-mp-so
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let "myexit+=$?"
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./runtests.mpi.unix procs $np xe-zora-mp
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let "myexit+=$?"
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#
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# qmmm tests
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#./runtests.mpi.unix procs $np asa_qmmm
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np_small=$(get_limit $np 8)
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./runtests.mpi.unix procs $np_small qmmm_grad0
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let "myexit+=$?"
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./runtests.mpi.unix procs $np_small lys_qmmm
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let "myexit+=$?"
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./runtests.mpi.unix procs $np_small ethane_qmmm
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let "myexit+=$?"
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echo "qmmm frequency test may fail"
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./runtests.mpi.unix procs $np qmmm_freq
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let "myexit+=$?"
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#
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# newproperty tests
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./runtests.mpi.unix procs $np prop_ch3f
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let "myexit+=$?"
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./runtests.mpi.unix procs $np prop_uhf_ch3f
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_rot
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_unrot
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_trans
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_trans_cosmo
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_trans_cam_nmr
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_notrans_cosmo
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f-lc-wpbe
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f-lc-wpbeh
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3f_zora_shielding
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch2_props4_bp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3radical_rot
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ch3radical_unrot
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let "myexit+=$?"
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./runtests.mpi.unix procs $np cho_bp_props
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let "myexit+=$?"
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./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np localize-ibo-aa
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let "myexit+=$?"
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#
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#--- range-separated functionals tests
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./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
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||||
let "myexit+=$?"
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./runtests.mpi.unix procs $np acr-camb3lyp-direct
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let "myexit+=$?"
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||||
./runtests.mpi.unix procs $np acr_lcblyp
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2_bnl
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_bnl
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-camb3lyp-pol-cdfit
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-camb3lyp-pol
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-cambeckehh
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-campbe0
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-lcpbe
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np o2_bnl
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np o2_hfattn
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np n2_rodft_lrc
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-hse
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cdft_jarv1
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- minnesota functionals
|
||||
./runtests.mpi.unix procs $np m11_ch3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m11_h2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m11-l_ch3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m11-l_h2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m08hx_ch3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m08hx_h2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m08so_ch3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np m08so_h2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np ch3_m06-hf
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cnh5_m06-2x
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cu2_m06-l
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_ch3ochch32
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np fh_m06
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_m05nh2ch3
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- dft + dispersion tests
|
||||
./runtests.mpi.unix procs $np disp_dimer_ch4
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-b3lyp-disp
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- double hybrid and SCS-MP2 tests
|
||||
./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- cdspectrum tests
|
||||
./runtests.mpi.unix procs $np dmo_tddft_cd
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dmo_tddft_cd_velocity
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- spherical atom symmetry test
|
||||
./runtests.mpi.unix procs $np ptatom
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- xc ssb-d test
|
||||
./runtests.mpi.unix procs $np h2o-ssb-d
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-ssb-d-opt
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- noscf test
|
||||
./runtests.mpi.unix procs $np h2o-noscf
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- response tests
|
||||
./runtests.mpi.unix procs $np h2o-response
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o2-response
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o2-response-uhf
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o2-response-uhf-damping
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#--- other tests
|
||||
./runtests.mpi.unix procs $np pkzb
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np k6h2o
|
||||
let "myexit+=$?"
|
||||
np_small=$(get_limit $np 16)
|
||||
./runtests.mpi.unix procs $np_small mcscf_ch2 mcscf_ozone
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_raman_3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_raman_4
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tropt-ch3nh2
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h3tr1 h3_dirdyvtst
|
||||
let "myexit+=$?"
|
||||
#./runtests.mpi.unix procs $np h2o_zts
|
||||
./runtests.mpi.unix procs $np geom_load_xyz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_sicperth2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_hcons
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np etf_hcons
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o2-prop-notrans
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cnh5_m06-2x
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np bq_nio
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hess_ch4
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_frozemb
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cho_bp_zora_finite
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-ssb-d-b3lyp
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cu2_m06-l
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np ch3_m06-hf
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_ch3_h2o_revm06
|
||||
let "myexit+=$?"
|
||||
#./runtests.mpi.unix procs $np dntmc_h2o_nh3 # this stuff does not work at all
|
||||
./runtests.mpi.unix procs $np 5h2o_core
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_core
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np co_core
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np carbon_fon
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np ch5n_nbo
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tpss tpssh
|
||||
let "myexit+=$?"
|
||||
#
|
||||
##--- spin-polarised ECPs test
|
||||
./runtests.mpi.unix procs $np spin_ecps_heh_grad spin_ecps_o_hess
|
||||
let "myexit+=$?"
|
||||
#
|
||||
##--- frozen density embedding and kinetic-energy functionals
|
||||
./runtests.mpi.unix procs $np h2o2_fde
|
||||
let "myexit+=$?"
|
||||
# tddft gradients
|
||||
./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o
|
||||
let "myexit+=$?"
|
||||
/runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks
|
||||
tddftgrad_ch2o
|
||||
# new xc functionals for 7.0.0
|
||||
./runtests.mpi.unix procs $np dft_rscan
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_scan
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np rt_tddft_dimer_charge
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np rt_tddft_mocap
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_ne_n12
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_mfm_ch3
|
||||
let "myexit+=$?"
|
||||
#
|
||||
#libxc
|
||||
./dolibxctests.mpi $np
|
||||
let "myexit+=$?"
|
||||
#ritddft
|
||||
./runtests.mpi.unix procs $np ritddft_co
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np ritddft_h2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np ritddft_pyridine
|
||||
let "myexit+=$?"
|
||||
# GW
|
||||
./runtests.mpi.unix procs $np gw_closedshell
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np gw_openshell
|
||||
let "myexit+=$?"
|
||||
# x2c
|
||||
./runtests.mpi.unix procs $np x2c-h2se
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hgh-hfc-x2c-gnuc
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hgh-hfc-x2c-pnuc
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hg-1e-hfc-x2c
|
||||
let "myexit+=$?"
|
||||
# tblite
|
||||
if [[ ! -z "${USE_TBLITE}" ]]; then
|
||||
./runtests.mpi.unix procs $np xtb_siosi3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np xtb_siosi7
|
||||
let "myexit+=$?"
|
||||
fi
|
||||
#--- if we only want quick tests get out now!
|
||||
if [[ "$what" == "fast" ]]; then
|
||||
exit
|
||||
echo
|
||||
echo "the number of failed tests is" $myexit
|
||||
echo
|
||||
exit 0
|
||||
fi
|
||||
#
|
||||
#--- long may not run on workstations
|
||||
# new xc functionals for 7.0.0
|
||||
./runtests.mpi.unix procs $np dft_scanl
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_he2p_wb97
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_ne2p_wb97x
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_ar2p_wb97
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_waterdimer_wb97d3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_s66x8_waterdimer
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_c2br6_vdw4
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dft_r2scan0
|
||||
let "myexit+=$?"
|
||||
#
|
||||
./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np ccsdt_w3pvdz
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np aump2
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np n2_ccsd
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np benzene_ccsd
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np uoverlap
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np grad_nh3_trimer
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hess_nh3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hess_nh3_dimer
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hess_actlist
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np mp2_si2h6
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np pbo_nesc1e
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np bf_cis
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np oniom3
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cytosine_ccsd
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tce_active_ccsdt
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tce_uracil_creomact
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tce_eomsd_eomsol2
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tddftgrad_pyridine_opt
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np tddftgrad_phenoxy_radical
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np qmd_props
|
||||
let "myexit+=$?"
|
||||
echo 'This test requires 16 processors to run quickly'
|
||||
./runtests.mpi.unix procs $np tce_polar_ccsd_big
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np hess_biph
|
||||
let "myexit+=$?"
|
||||
#echo 'This test requires >100 processors to run quickly'
|
||||
#./runtests.mpi.unix procs $np tce_hyperpolar_ccsd_big
|
||||
echo 'misc tests'
|
||||
./runtests.mpi.unix procs $np ch3oh-transden
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cho_cs_analytic_trans
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o-td
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np o2minus-td
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np udft_aoresp
|
||||
let "myexit+=$?"
|
||||
echo 'The following tests require few processors but a lot of time'
|
||||
./runtests.mpi.unix procs $np ch4cl_zts
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np cui_hiraobs
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np mep-test
|
||||
let "myexit+=$?"
|
||||
if [[ "$what" != "flaky" ]]; then
|
||||
exit
|
||||
echo
|
||||
echo "the number of failed tests is" $myexit
|
||||
echo
|
||||
exit 0
|
||||
fi
|
||||
echo 'The intermediate values for this test may cause some differences.'
|
||||
echo 'Please check the final values for the last optimized structure.'
|
||||
./runtests.mpi.unix procs $np ch4_zts
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np dielsalder
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np talc
|
||||
let "myexit+=$?"
|
||||
echo 'The intermediate energy values for the numerical gradient '
|
||||
echo 'test may cause some differences.'
|
||||
echo 'Please check the final gradient values for correctness.'
|
||||
./runtests.mpi.unix procs $np neb-fch3cl neb-isobutene
|
||||
let "myexit+=$?"
|
||||
|
||||
echo 'the following tests are know to be numerically unstable'
|
||||
./runtests.mpi.unix procs $np qmmm_opt0
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np pspw_scan_h2o
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np pspw_vs98_h2o
|
||||
let "myexit+=$?"
|
||||
np_small=$(get_limit $np 8)
|
||||
./runtests.mpi.unix procs $np_small h2o_selci
|
||||
let "myexit+=$?"
|
||||
./runtests.mpi.unix procs $np h2o_vscf
|
||||
let "myexit+=$?"
|
||||
echo
|
||||
echo "the number of failed tests is" $myexit
|
||||
echo
|
||||
exit 0
|
||||
|
|
|
|||
|
|
@ -411,7 +411,7 @@ sync
|
|||
#
|
||||
if [ $runstatus -ne 0 ]; then
|
||||
echo " NWChem execution failed"
|
||||
overall_status=1
|
||||
let "overall_status+=1"
|
||||
tail -50 $TESTOUTPUTS/$OUTPUTFILE
|
||||
continue
|
||||
fi
|
||||
|
|
@ -476,7 +476,7 @@ sync
|
|||
# head -1000 ${STUB}.out
|
||||
# echo "@@@ Paste End of Output File"
|
||||
# tail -1000 ${STUB}.out
|
||||
overall_status=1
|
||||
let "overall_status+=1"
|
||||
continue
|
||||
else
|
||||
#
|
||||
|
|
@ -497,7 +497,7 @@ sync
|
|||
espstatus=$?
|
||||
if [[ $espstatus -ne 0 ]]; then
|
||||
echo "ESP comparison failed"
|
||||
overall_status=1
|
||||
let "overall_status+=1"
|
||||
diff -u esp_temp.ok.q esp_temp.q
|
||||
continue
|
||||
else
|
||||
|
|
@ -512,7 +512,7 @@ sync
|
|||
diff -w ${STUB}.ok.tst ${STUB}.tst >& /dev/null
|
||||
if [ $? -ne 0 ]; then
|
||||
echo "failed"
|
||||
overall_status=1
|
||||
let "overall_status+=1"
|
||||
continue
|
||||
else
|
||||
echo "completed"
|
||||
|
|
@ -525,7 +525,7 @@ sync
|
|||
echo "completed "
|
||||
else
|
||||
echo "failed"
|
||||
overall_status=1
|
||||
let "overall_status+=1"
|
||||
continue
|
||||
fi
|
||||
fi
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue