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NWChem/QA/doqmtests.mpi
edoapra 372b90c179
test for ma basis
2026-04-30 14:08:04 -07:00

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#!/usr/bin/env bash
#
# $Id$
#
function get_limit () {
min=$(($1 < $2 ? $1 : $2))
# modulo 8
if [[ min -gt 8 ]]; then
echo $(($min-$min%8))
else
echo $min
fi
}
let np=1
if [ -n "$1" ]; then
np="$1"
fi
what="$2"
if [[ "$what" == "fast" ]]; then
echo
echo " ====================================="
echo " QM: Running only a set of quick tests"
echo " ====================================="
echo
else
echo
echo " ======================================================"
echo " QM: Running all tests (including some really big ones)"
echo " ======================================================"
echo
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 $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp
let "myexit+=$?"
./runtests.mpi.unix procs $np h2o_cg_opt_cosmo
let "myexit+=$?"
#
#--- 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 $np adft_he2+
let "myexit+=$?"
./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 $np h2o_bnl2007_tddft
let "myexit+=$?"
./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 $np n2_ccsdtoks
let "myexit+=$?"
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 $np dft_hyperf_zno
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_hyperf_zno6bq
let "myexit+=$?"
./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp
let "myexit+=$?"
./runtests.mpi.unix procs $np localize-ibo-aa
let "myexit+=$?"
./runtests.mpi.unix procs $np localize-ibo-allyl
let "myexit+=$?"
./runtests.mpi.unix procs $np localize-pm-allyl
let "myexit+=$?"
./runtests.mpi.unix procs $np localize-pm-aa
let "myexit+=$?"
#
#--- 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 $np tpss tpssh
let "myexit+=$?"
#
##--- 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 $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o tddftgrad_h2o_cis_lda
let "myexit+=$?"
# 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 $np rt_tddft_cytosine_cam_cdfit
let "myexit+=$?"
./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick
let "myexit+=$?"
./runtests.mpi.unix procs $np rt_tddft_water_abs_spec
let "myexit+=$?"
./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 $np gw_openshell
let "myexit+=$?"
./runtests.mpi.unix procs $np gw_symmetry
let "myexit+=$?"
# BSE
./runtests.mpi.unix procs $np bse_ethene
let "myexit+=$?"
# 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
./runtests.mpi.unix procs $np h2o_ccca o2_ccca
let "myexit+=$?"
./runtests.mpi.unix procs $np dftd3_c6cn
let "myexit+=$?"
./runtests.mpi.unix procs $np bare_ecps
let "myexit+=$?"
if [[ ! -z "${BUILD_ELPA}" ]]; then
./runtests.mpi.unix procs $np dft_siosi3_elpa
let "myexit+=$?"
fi
./runtests.mpi.unix procs $np dft_formaldehyde_mom
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_boron_imom
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_napht_masvp
let "myexit+=$?"
#--- if we only want quick tests get out now!
if [[ "$what" == "fast" ]]; then
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 $np scf_dftguess
let "myexit+=$?"
./runtests.mpi.unix procs $np back_to_atguess
let "myexit+=$?"
np_small8=$(get_limit $np 8)
./runtests.mpi.unix procs $np_small8 chem_library_h4_sto6g_0.000
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_pt13_spinsetf
let "myexit+=$?"
# dielectric const bug https://github.com/nwchemgit/nwchem/issues/776
./runtests.mpi.unix procs $np ch4-scf-dft-prop
let "myexit+=$?"
./runtests.mpi.unix procs $np ch4-dft-scf-prop
let "myexit+=$?"
# superheavy elements check
./runtests.mpi.unix procs $np dft_tennessine
let "myexit+=$?"
./runtests.mpi.unix procs $np ecp_freq
let "myexit+=$?"
#
./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 $np tce_eomccsd_gradient
let "myexit+=$?"
./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 $np udft_aoresp
let "myexit+=$?"
./runtests.mpi.unix procs $np water/water_md
let "myexit+=$?"
./runtests.mpi.unix procs $np water/water_pme
let "myexit+=$?"
./runtests.mpi.unix procs $np ethanol/ethanol_md
let "myexit+=$?"
./runtests.mpi.unix procs $np ethanol/ethanol_ti
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/aal
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/bpx
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/caa
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/fsc
let "myexit+=$?"
./runtests.mpi.unix procs $np trypsin/trypsin_md
let "myexit+=$?"
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 $np mep-test
let "myexit+=$?"
./runtests.mpi.unix procs $np ActnAcntrl_VEMExc_TDB3LYP
let "myexit+=$?"
./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP-2
let "myexit+=$?"
./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP
let "myexit+=$?"
./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF
let "myexit+=$?"
./runtests.mpi.unix procs $np p2ta-vem-ri
let "myexit+=$?"
./runtests.mpi.unix procs $np bsse_sodft
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_nio_r2scan
let "myexit+=$?"
./runtests.mpi.unix procs $np cosmo_h2cco2_opt
let "myexit+=$?"
./runtests.mpi.unix procs $np rt_tddft_dplot
let "myexit+=$?"
./runtests.mpi.unix procs $np metagga_li4h4_1_m05_0
let "myexit+=$?"
if [[ "$what" != "flaky" ]]; then
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 $np dielsalder
let "myexit+=$?"
np_small=$(get_limit $np 16)
./runtests.mpi.unix procs $np_small talc
let "myexit+=$?"
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
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