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NWChem/QA/doqmtests_bash
Yuri Victorovich 7b3d60dce7 Fix bash shebangs: make /usr/bin/env find bash in paths 
This is needed on FreeBSD and other systems where bash isn't located in /bin/bash.
2021-11-07 14:06:22 -08:00

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#!/usr/bin/env bash -f
#
# $Id: doqmtests.mpi 25922 2014-07-18 22:40:13Z edo $
#
./runtests.mpi.unix_bash h2o_opt
./runtests.mpi.unix_bash c2h4
./runtests.mpi.unix_bash auh2o
./runtests.mpi.unix_bash autosym
./runtests.mpi.unix_bash dft_he2+
./runtests.mpi.unix_bash h2mp2
./runtests.mpi.unix_bash h2o
./runtests.mpi.unix_bash hess_h2o
./runtests.mpi.unix_bash prop_h2o
./runtests.mpi.unix_bash pyqa3
./runtests.mpi.unix_bash geom_zmatrix
./runtests.mpi.unix_bash rimp2_ne
./runtests.mpi.unix_bash rimp2_he
./runtests.mpi.unix_bash scf_feco5
./runtests.mpi.unix_bash small_intchk
./runtests.mpi.unix_bash tagcheck
./runtests.mpi.unix_bash testtab
./runtests.mpi.unix_bash h2o_dk
./runtests.mpi.unix_bash u_sodft
./runtests.mpi.unix_bash cosmo_h2o
./runtests.mpi.unix_bash ch5n_nbo
./runtests.mpi.unix_bash h2s_finite
./runtests.mpi.unix_bash startag
./runtests.mpi.unix_bash cosmo_na
./runtests.mpi.unix_bash cosmo_cl
./runtests.mpi.unix_bash cosmo_nacl
./runtests.mpi.unix_bash cosmo_h2o_dft
./runtests.mpi.unix_bash cosmo_h2o_bq
./runtests.mpi.unix_bash be dft_s12gh
./runtests.mpi.unix_bash cosmo_trichloroethene
./runtests.mpi.unix_bash esp esp_uhf
./runtests.mpi.unix_bash dft_bsse
./runtests.mpi.unix_bash dft_bsse_d3
./runtests.mpi.unix_bash dft_bsse_d3_opt
./runtests.mpi.unix_bash bsse_dft_trimer
./runtests.mpi.unix_bash bsse_tce_mult
./runtests.mpi.unix_bash c4h4_wfn
./runtests.mpi.unix_bash cosmo_h2cco2
./runtests.mpi.unix_bash cosmo_h2cco2mg
./runtests.mpi.unix_bash cosmo_h2cco2mg_ecp
./runtests.mpi.unix_bash cosmo_h3co
./runtests.mpi.unix_bash cosmo_h3co_ecp
./runtests.mpi.unix_bash cosmo_h2cco2na
./runtests.mpi.unix_bash cosmo_h3co_gp
./runtests.mpi.unix_bash dplot
./runtests.mpi.unix_bash dft_meta
./runtests.mpi.unix_bash dft_mpwb1khf
./runtests.mpi.unix_bash dft_m05nh2ch3
./runtests.mpi.unix_bash prop_uhf_h2o
./runtests.mpi.unix_bash et_zn_dimer
./runtests.mpi.unix_bash vectors_rotate
./runtests.mpi.unix_bash sad_ch3hf
./runtests.mpi.unix_bash h2o_diag_to_cg
./runtests.mpi.unix_bash h2o_cg_to_diag
./runtests.mpi.unix_bash h2o_diag_opt
./runtests.mpi.unix_bash h2o_cg_opt
./runtests.mpi.unix_bash h2o_diag_opt_ub3lyp
./runtests.mpi.unix_bash h2o_cg_opt_ub3lyp
./runtests.mpi.unix_bash h2o_cg_opt_rob3lyp
./runtests.mpi.unix_bash h2o_diag_to_cg_ub3lyp
./runtests.mpi.unix_bash h2o_cg_to_diag_ub3lyp
#
#--- small tests that should fail!
echo ' '
echo 'The oh2 test is testing the perl parsing script and SHOULD fail'
./runtests.mpi.unix_bash oh2
#
#--- medium tests
./runtests.mpi.unix_bash dft_feco5
./runtests.mpi.unix_bash dft_siosi3
./runtests.mpi.unix_bash dft_cr2
./runtests.mpi.unix_bash dft_x
./runtests.mpi.unix_bash dft_mpw1k
./runtests.mpi.unix_bash dft_li2freq
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_bash dielsalder
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_bash grad_ozone
./runtests.mpi.unix_bash dft_ozone
./runtests.mpi.unix_bash hess_c6h6
./runtests.mpi.unix_bash hess_nh3_ub3lyp
./runtests.mpi.unix_bash intchk
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_bash sadsmall
#
#./runtests.mpi.unix_bash procs $np sadbig
./runtests.mpi.unix_bash br2_dk
./runtests.mpi.unix_bash uo2_sodft
./runtests.mpi.unix_bash uo2_sodft_grad
./runtests.mpi.unix_bash si2cl6_gc
./runtests.mpi.unix_bash pspw
./runtests.mpi.unix_bash pspw_SiC
./runtests.mpi.unix_bash pspw_md
./runtests.mpi.unix_bash paw
./runtests.mpi.unix_bash pspw_polarizability
./runtests.mpi.unix_bash pspw_stress
./runtests.mpi.unix_bash band
./runtests.mpi.unix_bash pspw_blyp_h2o
./runtests.mpi.unix_bash pspw_vs98_h2o
./runtests.mpi.unix_bash pspw_revpbe_h2o
./runtests.mpi.unix_bash pspw_pbesol_h2o
./runtests.mpi.unix_bash pspw_pbe0_h2o
./runtests.mpi.unix_bash pspw_hse_h2o
./runtests.mpi.unix_bash pspw_tpss03_h2o
./runtests.mpi.unix_bash pspw_scan_h2o
./runtests.mpi.unix_bash pspw_acm_h2o
./runtests.mpi.unix_bash pspw_becke97_h2o
./runtests.mpi.unix_bash pspw_becke98_h2o
./runtests.mpi.unix_bash pspw_hcth120_h2o
./runtests.mpi.unix_bash pspw_hcth147_h2o
./runtests.mpi.unix_bash pspw_hcth407_h2o
./runtests.mpi.unix_bash pspw_hcth_h2o
./runtests.mpi.unix_bash pspw_mpw1k_h2o
./runtests.mpi.unix_bash pspw_sogga_h2o
./runtests.mpi.unix_bash pspw_sogga11-x_h2o
./runtests.mpi.unix_bash pspw_b3lyp_h2o
./runtests.mpi.unix_bash pspw_beef_h2o
./runtests.mpi.unix_bash tddft_h2o
./runtests.mpi.unix_bash tddft_h2o_uhf
./runtests.mpi.unix_bash tddft_h2o_mxvc20
./runtests.mpi.unix_bash tddft_h2o_uhf_mxvc20
./runtests.mpi.unix_bash tddft_n2+
./runtests.mpi.unix_bash tddft_ac_co
./runtests.mpi.unix_bash dft_xdm1
./runtests.mpi.unix_bash tce_h2o
./runtests.mpi.unix_bash tce_h2o_dipole
./runtests.mpi.unix_bash tce_h2o_eomcc
./runtests.mpi.unix_bash tce_uhf_uccsd
./runtests.mpi.unix_bash tce_cr_eom_t_ch_rohf
./runtests.mpi.unix_bash tce_cr_eom_t_ozone
./runtests.mpi.unix_bash tce_active_ccsdt
./runtests.mpi.unix_bash tce_lr_ccsd_t
./runtests.mpi.unix_bash tce_lr_ccsd_tq
./runtests.mpi.unix_bash tce_ozone_2eorb
./runtests.mpi.unix_bash tce_polar_ccsd_small
./runtests.mpi.unix_bash tce_hyperpolar_ccsd_small
./runtests.mpi.unix_bash tce_eomsd_eomsol1
./runtests.mpi.unix_bash tce_eomsd_eomsol2
./runtests.mpi.unix_bash tce_uracil_creomact
./runtests.mpi.unix_bash li2h2_tce_ccsd
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