From d582586dcade6b9af3ee6ee7a6e076f39da43706 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 20 Oct 2022 22:51:47 -0700 Subject: [PATCH] print number of failed tests [ci skip] --- QA/dolibxctests.mpi | 11 ++ QA/doqmtests.mpi | 299 ++++++++++++++++++++++++++++++++++++++++++- QA/runtests.mpi.unix | 10 +- 3 files changed, 311 insertions(+), 9 deletions(-) diff --git a/QA/dolibxctests.mpi b/QA/dolibxctests.mpi index 25168e5e00..3de8fca2d0 100755 --- a/QA/dolibxctests.mpi +++ b/QA/dolibxctests.mpi @@ -16,17 +16,28 @@ fi echo # +myexit=0 if [[ -z "${USE_LIBXC}" ]]; then echo 'not running libxc QAs since USE_LIBXC is not defined' else ./runtests.mpi.unix procs $np libxc_he2+ +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_li2freq +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc-h2o-camb3lyp-pol +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_he2p_wb97 +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_ne2p_wb97x +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_o2_bnl +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_tddftgrad_n2_uks +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_tddftgrad_h2 +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_rscan +let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_waterdimer_bmk fi +exit $myexit diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 65cf13e410..3e98435bb4 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -32,390 +32,681 @@ fi # #--- small tests #./runtests.mpi.unix procs $np testtask +myexit=0 ./runtests.mpi.unix procs $np h2o_opt c2h4 +let "myexit+=$?" ./runtests.mpi.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3 +let "myexit+=$?" ./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne rimp2_he scf_feco5 small_intchk tagcheck testtab +let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag +let "myexit+=$?" ./runtests.mpi.unix procs $np cosmo_na cosmo_cl cosmo_nacl +let "myexit+=$?" ./runtests.mpi.unix procs $np cosmo_h2o_dft cosmo_h2o_bq be dft_s12gh +let "myexit+=$?" ./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_bsse dft_bsse_d3 dft_bsse_d3_opt bsse_dft_trimer bsse_tce_mult +let "myexit+=$?" PERMANENT_DIR=`pwd`/testoutputs ./runtests.mpi.unix procs $np dft_hess_start dft_hess_rest +let "myexit+=$?" ./runtests.mpi.unix procs $np c4h4_wfn +let "myexit+=$?" ./runtests.mpi.unix procs $np disp_dimer_ch4 disp_dimer_ch4_cgmin h2o-b3lyp-disp +let "myexit+=$?" ./runtests.mpi.unix procs $np cosmo_h2cco2 cosmo_h2cco2mg cosmo_h2cco2mg_ecp +let "myexit+=$?" ./runtests.mpi.unix procs $np cosmo_h3co cosmo_h3co_ecp cosmo_h2cco2na cosmo_h3co_gp +let "myexit+=$?" np_small=$(get_limit $np 16) ./runtests.mpi.unix procs $np_small dplot +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf +let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_diag_to_cg h2o_cg_to_diag +let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_diag_opt h2o_cg_opt h2o_diag_opt_ub3lyp h2o_cg_opt_ub3lyp h2o_cg_opt_rob3lyp +let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp +let "myexit+=$?" # #--- small tests that should fail! echo ' ' echo 'The oh2 test is testing the perl parsing script and SHOULD fail' ./runtests.mpi.unix procs $np oh2 +let "myexit+=$?" # #--- medium tests ./runtests.mpi.unix procs $np PhoWat_SMD_HF +let "myexit+=$?" ./runtests.mpi.unix procs $np CH3OH2pWat_SMD_M062X +let "myexit+=$?" ./runtests.mpi.unix procs $np CH3OH2pWat_SMD_M062X_opt +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_feco5 +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_siosi3 +let "myexit+=$?" ./runtests.mpi.unix procs $np adft_siosi3 +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_cr2 +let "myexit+=$?" #./runtests.mpi.unix procs $np dft_mo3co ./runtests.mpi.unix procs $np dft_x +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_mpw1k dft_li2freq +let "myexit+=$?" ./runtests.mpi.unix procs $np grad_ozone +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_ozone +let "myexit+=$?" ./runtests.mpi.unix procs $np hess_c6h6 +let "myexit+=$?" ./runtests.mpi.unix procs $np hess_nh3_ub3lyp +let "myexit+=$?" ./runtests.mpi.unix procs $np intchk +let "myexit+=$?" 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 $np sadsmall +let "myexit+=$?" # #./runtests.mpi.unix procs $np sadbig ./runtests.mpi.unix procs $np br2_dk +let "myexit+=$?" ./runtests.mpi.unix procs $np uo2_sodft +let "myexit+=$?" ./runtests.mpi.unix procs $np uo2_sodft_grad +let "myexit+=$?" ./runtests.mpi.unix procs $np si2cl6_gc +let "myexit+=$?" np_small=$(get_limit $np 32) ./runtests.mpi.unix procs $np_small pspw +let "myexit+=$?" ./runtests.mpi.unix procs $np_small pspw_SiC +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_blyp_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_revpbe_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_pbesol_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_tpss03_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_acm_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_becke97_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_becke98_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_hcth120_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_hcth147_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_hcth407_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_hcth_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_mpw1k_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_sogga_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_sogga11-x_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_beef_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_b3lyp_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_pbe0_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_hse_h2o +let "myexit+=$?" np_small=$(get_limit $np 64) ./runtests.mpi.unix procs $np_small pspw_md +let "myexit+=$?" np_small=$(get_limit $np 32) ./runtests.mpi.unix procs $np_small paw +let "myexit+=$?" np_small=$(get_limit $np 16) ./runtests.mpi.unix procs $np_small pspw_polarizability +let "myexit+=$?" ./runtests.mpi.unix procs $np_small pspw_stress +let "myexit+=$?" np_small=$(get_limit $np 64) ./runtests.mpi.unix procs $np_small band +let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_h2o_uhf +let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_h2o_mxvc20 +let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_h2o_uhf_mxvc20 +let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_n2+ +let "myexit+=$?" ./runtests.mpi.unix procs $np tddft_ac_co +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_xdm1 +let "myexit+=$?" ./runtests.mpi.unix procs $np natom_iorb +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_ccsd_t_h2o +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_h2o_dipole +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_h2o_eomcc +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_uhf_uccsd +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_cr_eom_t_ch_rohf +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_cr_eom_t_ozone +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_lr_ccsd_t +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_lr_ccsd_tq +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_ozone_2eorb +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_polar_ccsd_small +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_hyperpolar_ccsd_small +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_eomsd_eomsol1 +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_cc2_c2 +let "myexit+=$?" ./runtests.mpi.unix procs $np ducc_be +let "myexit+=$?" ./runtests.mpi.unix procs $np n2_ccsdtoks -#./runtests.mpi.unix procs $np li2h2_tce_ccsd # always hangs +let "myexit+=$?" + if [[ ! -z "$MRCC_METHODS" ]]; then # if ( "x$MRCC_METHODS" == "xy" ) then ./runtests.mpi.unix procs $np tce_mrcc_bwcc +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_mrcc_mkcc +let "myexit+=$?" ./runtests.mpi.unix procs $np tce_mrcc_bwcc_subgroups # endif fi if [[ ! -z "$TCE_CUDA" ]]; then # if ("x$TCE_CUDA" == "xy") then ./runtests.mpi.unix procs $np tce_cuda + let "myexit+=$?" # endif fi if [[ ! -z "$EACCSD" ]]; then # if ("x$EACCSD" == "xy") then ./runtests.mpi.unix procs $np tce_eaccsd_ozone + let "myexit+=$?" # endif fi if [[ ! -z "$IPCCSD" ]]; then # if ("x$IPCCSD" == "xy") then ./runtests.mpi.unix procs $np tce_ipccsd_f2 + let "myexit+=$?" # endif fi ./runtests.mpi.unix procs $np oniom1 +let "myexit+=$?" ./runtests.mpi.unix procs $np oniom2 +let "myexit+=$?" ./runtests.mpi.unix procs $np oniom3 +let "myexit+=$?" np_small=$(get_limit $np 32) ./runtests.mpi.unix procs $np_small oniom4 +let "myexit+=$?" ./runtests.mpi.unix procs $np c60_ecp +let "myexit+=$?" # # pure zora energy tests # ./runtests.mpi.unix procs $np hi_zora_sf +let "myexit+=$?" ./runtests.mpi.unix procs $np xe_zora_sf +let "myexit+=$?" ./runtests.mpi.unix procs $np o2_zora_so +let "myexit+=$?" ./runtests.mpi.unix procs $np hi_zora_so +let "myexit+=$?" # zora mp ./runtests.mpi.unix procs $np au-sarc-zora-mp +let "myexit+=$?" ./runtests.mpi.unix procs $np au2-sarc-zora-mp +let "myexit+=$?" ./runtests.mpi.unix procs $np au2-sarc-zora-spinspin +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3radical_rot_mp +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3radical_unrot_mp +let "myexit+=$?" ./runtests.mpi.unix procs $np cs-ano-uncontr-so +let "myexit+=$?" ./runtests.mpi.unix procs $np cs-ano-uncontr +let "myexit+=$?" ./runtests.mpi.unix procs $np xe-zora-mp-so +let "myexit+=$?" ./runtests.mpi.unix procs $np xe-zora-mp +let "myexit+=$?" # # qmmm tests #./runtests.mpi.unix procs $np asa_qmmm np_small=$(get_limit $np 8) ./runtests.mpi.unix procs $np_small qmmm_grad0 +let "myexit+=$?" ./runtests.mpi.unix procs $np_small lys_qmmm +let "myexit+=$?" ./runtests.mpi.unix procs $np_small ethane_qmmm +let "myexit+=$?" echo "qmmm frequency test may fail" ./runtests.mpi.unix procs $np qmmm_freq +let "myexit+=$?" # # newproperty tests ./runtests.mpi.unix procs $np prop_ch3f +let "myexit+=$?" ./runtests.mpi.unix procs $np prop_uhf_ch3f +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_rot +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_unrot +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_trans +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_trans_cosmo +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_trans_cam_nmr +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_notrans_cosmo +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f-lc-wpbe +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f-lc-wpbeh +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3f_zora_shielding +let "myexit+=$?" ./runtests.mpi.unix procs $np ch2_props4_bp +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3radical_rot +let "myexit+=$?" ./runtests.mpi.unix procs $np ch3radical_unrot +let "myexit+=$?" ./runtests.mpi.unix procs $np cho_bp_props +let "myexit+=$?" ./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp +let "myexit+=$?" ./runtests.mpi.unix procs $np localize-ibo-aa +let "myexit+=$?" # #--- range-separated functionals tests ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit +let "myexit+=$?" ./runtests.mpi.unix procs $np acr-camb3lyp-direct +let "myexit+=$?" ./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 diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index f5905c0b09..905e682a0c 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -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