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115 lines
4.3 KiB
Tcsh
Executable file
115 lines
4.3 KiB
Tcsh
Executable file
#!/bin/csh -f
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#
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# $Id$
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#
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#--- small tests
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set np = 1
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if ($1 !="") then
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set np = $1
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endif
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./runtests.tcg5.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
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./runtests.tcg5.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab
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./runtests.tcg5.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
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./runtests.tcg5.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse
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./runtests.tcg5.unix procs $np dplot dft_meta prop_uhf_h2o
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./runtests.tcg5.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
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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.tcg5.unix procs $np oh2
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#--- medium tests
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./runtests.tcg5.unix procs $np dft_feco5
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./runtests.tcg5.unix procs $np dft_siosi3
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./runtests.tcg5.unix procs $np dft_x
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./runtests.tcg5.unix procs $np dft_mpw1k dft_li2freq
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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.tcg5.unix procs $np dielsalder
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echo 'The intermediate energy values for the numerical gradient '
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echo 'test may cause some differences.'
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echo 'Please check the final gradient values for correctness.'
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./runtests.tcg5.unix procs $np grad_ozone
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./runtests.tcg5.unix procs $np dft_ozone
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./runtests.tcg5.unix procs $np hess_c6h6
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./runtests.tcg5.unix procs $np intchk
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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.tcg5.unix procs $np sadsmall
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#./runtests.tcg5.unix procs $np sadbig
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./runtests.tcg5.unix procs $np br2_dk
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./runtests.tcg5.unix procs $np uo2_sodft
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./runtests.tcg5.unix procs $np uo2_sodft_grad
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./runtests.tcg5.unix procs $np si2cl6_gc
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./runtests.tcg5.unix procs $np pspw
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./runtests.tcg5.unix procs $np pspw_SiC
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./runtests.tcg5.unix procs $np pspw_md
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./runtests.tcg5.unix procs $np paw
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./runtests.tcg5.unix procs $np pspw_polarizability
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./runtests.tcg5.unix procs $np pspw_stress
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./runtests.tcg5.unix procs $np band
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./runtests.tcg5.unix procs $np tddft_h2o
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./runtests.tcg5.unix procs $np tddft_n2+
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./runtests.tcg5.unix procs $np tce_h2o
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./runtests.tcg5.unix procs $np tce_h2o_dipole
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./runtests.tcg5.unix procs $np tce_h2o_eomcc
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./runtests.tcg5.unix procs $np tce_uhf_uccsd
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./runtests.tcg5.unix procs $np tce_polar_ccsd_small
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./runtests.tcg5.unix procs $np oniom1
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./runtests.tcg5.unix procs $np c60_ecp
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./runtests.tcg5.unix procs $np h2o_vscf
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# qmmm tests
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./runtests.tcg5.unix procs $np asa_qmmm
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./runtests.tcg5.unix procs $np ethane_qmmm
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# newproperty tests
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./runtests.tcg5.unix procs $np prop_ch3f prop_uhf_ch3f
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#--- long may not run on workstations
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./runtests.tcg5.unix procs $np aump2
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./runtests.tcg5.unix procs $np n2_ccsd
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./runtests.tcg5.unix procs $np uoverlap
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./runtests.tcg5.unix procs $np grad_nh3_trimer
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./runtests.tcg5.unix procs $np hess_nh3
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./runtests.tcg5.unix procs $np hess_nh3_dimer
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./runtests.tcg5.unix procs $np mp2_si2h6
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./runtests.tcg5.unix procs $np pbo_nesc1e
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./runtests.tcg5.unix procs $np bf_cis
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./runtests.tcg5.unix procs $np oniom3
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./runtests.tcg5.unix procs $np cytosine_ccsd
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./runtests.tcg5.unix procs $np h2o_selci
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echo 'This test requires 16 processors to run quickly'
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./runtests.tcg5.unix procs $np tce_polar_ccsd_big
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#
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#--- range-separated functionals tests
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./runtests.mpi.unix procs $1 acr-camb3lyp-cdfit
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./runtests.mpi.unix procs $1 acr-camb3lyp-direct
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./runtests.mpi.unix procs $1 acr_lcblyp
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./runtests.mpi.unix procs $1 h2_bnl
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./runtests.mpi.unix procs $1 h2o_bnl
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./runtests.mpi.unix procs $1 h2o-camb3lyp-pol-cdfit
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./runtests.mpi.unix procs $1 h2o-camb3lyp-pol
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./runtests.mpi.unix procs $1 h2o-cambeckehh
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./runtests.mpi.unix procs $1 h2o-campbe0
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./runtests.mpi.unix procs $1 h2o-lcpbe
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./runtests.mpi.unix procs $1 o2_bnl
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./runtests.mpi.unix procs $1 o2_hfattn
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#
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#--- dft + dispersion tests
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./runtests.mpi.unix procs $1 disp_dimer_ch4
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#
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#--- double hybrid tests
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./runtests.mpi.unix procs $1 Ne_scf-mp2_cc-vqz
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./runtests.mpi.unix procs $1 Ne_b2plyp_cc-vqz
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./runtests.mpi.unix procs $1 He_scf-mp2_cc-vqz
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./runtests.mpi.unix procs $1 He_b2plyp_cc-vqz
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./runtests.mpi.unix procs $1 Ar_scf-mp2_cc-vqz
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./runtests.mpi.unix procs $1 Ar_b2plyp_cc-vqz
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#
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#--- cdspectrum tests
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./runtests.mpi.unix procs $1 dmo_tddft_cd
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#
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#--- spherical atom symmetry test
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./runtests.mpi.unix procs $1 ptatom
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