1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157
|
#!/bin/csh -f
#
# $Id$
#
#--- small tests
set np = 1
if ($1 !="") then
set np = $1
endif
./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3
./runtests.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab
./runtests.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse dft_s12gh c4h4_wfn
./runtests.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
./runtests.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
#--- small tests that should fail!
echo ' '
echo 'The oh2 test is testing the perl parsing script and SHOULD fail'
./runtests.unix procs $np oh2
#--- medium tests
./runtests.unix procs $np dft_feco5
./runtests.unix procs $np dft_siosi3
./runtests.unix procs $np dft_cr2
./runtests.unix procs $np dft_x
./runtests.unix procs $np dft_mpw1k 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.unix procs $np 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.unix procs $np grad_ozone
./runtests.unix procs $np dft_ozone
./runtests.unix procs $np hess_c6h6
./runtests.unix procs $np intchk
echo 'The intermediate values for this test may cause some differences.'
echo 'Please check the final values for the last optimized structure.'
./runtests.unix procs $np sadsmall
#./runtests.unix procs $np sadbig
./runtests.unix procs $np h2o_ccca
./runtests.unix procs $np br2_dk
./runtests.unix procs $np uo2_sodft
./runtests.unix procs $np uo2_sodft_grad
./runtests.unix procs $np si2cl6_gc
./runtests.unix procs $np pspw
./runtests.unix procs $np pspw_SiC
./runtests.unix procs $np pspw_md
./runtests.unix procs $np paw
./runtests.unix procs $np pspw_polarizability
./runtests.unix procs $np pspw_stress
./runtests.unix procs $np band
./runtests.unix procs $np tddft_h2o
./runtests.unix procs $np tddft_n2+
./runtests.unix procs $np tddft_ac_co
./runtests.unix procs $np dft_semidirect
./runtests.unix procs $np tce_h2o
./runtests.unix procs $np tce_h2o_dipole
./runtests.unix procs $np tce_h2o_eomcc
./runtests.unix procs $np tce_uhf_uccsd
./runtests.unix procs $np tce_rohf_uccsd
./runtests.unix procs $np tce_cr_eom_t_ch_rohf
./runtests.unix procs $np tce_cr_eom_t_ozone
./runtests.unix procs $np tce_active_ccsdt
./runtests.unix procs $np tce_lr_ccsd_t
./runtests.unix procs $np tce_lr_ccsd_tq
./runtests.unix procs $np tce_ozone_2eorb
./runtests.unix procs $np tce_polar_ccsd_small
./runtests.unix procs $np tce_hyperpolar_ccsd_small
./runtests.unix procs $np tce_eomsd_eomsol1
./runtests.unix procs $np tce_eomsd_eomsol2
./runtests.unix procs $np tce_uracil_creomact
./runtests.unix procs $np oniom1
./runtests.unix procs $np c60_ecp
./runtests.unix procs $np h2o_vscf
./runtests.unix procs $np hi_zora_sf
./runtests.unix procs $np xe_zora_sf
./runtests.unix procs $np i2_zora_so
./runtests.unix procs $np o2_zora_so
# qmmm tests
#./runtests.unix procs $np asa_qmmm
./runtests.unix procs $np qmmm_grad0
./runtests.unix procs $np lys_qmmm
./runtests.unix procs $np ethane_qmmm
./runtests.unix procs $np qmmm_opt0
echo "qmmm frequency test may fail"
./runtests.unix procs $np qmmm_freq
# newproperty tests
./runtests.unix procs $np prop_ch3f prop_uhf_ch3f
#--- long may not run on workstations
./runtests.unix procs $np aump2
./runtests.unix procs $np n2_ccsd
./runtests.unix procs $np uoverlap
./runtests.unix procs $np grad_nh3_trimer
./runtests.unix procs $np hess_nh3
./runtests.unix procs $np hess_nh3_dimer
./runtests.unix procs $np mp2_si2h6
./runtests.unix procs $np pbo_nesc1e
./runtests.unix procs $np bf_cis
./runtests.unix procs $np oniom3
./runtests.unix procs $np cytosine_ccsd
#
#--- NEB test cases
./runtests.unix procs $np neb-fch3cl neb-isobutene
#
#--- range-separated functionals tests
./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
./runtests.mpi.unix procs $np acr-camb3lyp-direct
./runtests.mpi.unix procs $np acr_lcblyp
./runtests.mpi.unix procs $np h2_bnl
./runtests.mpi.unix procs $np h2o_bnl
./runtests.mpi.unix procs $np h2o-camb3lyp-pol-cdfit
./runtests.mpi.unix procs $np h2o-camb3lyp-pol
./runtests.mpi.unix procs $np h2o-cambeckehh
./runtests.mpi.unix procs $np h2o-campbe0
./runtests.mpi.unix procs $np h2o-lcpbe
./runtests.mpi.unix procs $np o2_bnl
./runtests.mpi.unix procs $np o2_hfattn
./runtests.mpi.unix procs $np cdft_jarv1
#
#--- dft + dispersion tests
./runtests.mpi.unix procs $np disp_dimer_ch4
#
#--- double hybrid and SCS-MP2 tests
./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
#
#--- cdspectrum tests
./runtests.mpi.unix procs $np dmo_tddft_cd
./runtests.mpi.unix procs $np dmo_tddft_cd_velocity
#
#--- response tests
./runtests.mpi.unix procs $np h2o-response
./runtests.mpi.unix procs $np h2o2-response
./runtests.mpi.unix procs $np h2o2-response-uhf
./runtests.mpi.unix procs $np h2o2-response-uhf-damping
#
#--- spherical atom symmetry test
./runtests.mpi.unix procs $np ptatom
#
#--- spin-polarised ECPs test
./runtests.mpi.unix procs $np spin_ecps_heh_grad spin_ecps_o_hess
#
#--- frozen density embedding and kinetic-energy functionals
./runtests.mpi.unix procs $np h2o2_fde
|