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https://github.com/nwchemgit/nwchem.git
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177 lines
6.5 KiB
Tcsh
Executable file
177 lines
6.5 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.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3
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./runtests.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab
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./runtests.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
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./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse dft_s12gh c4h4_wfn
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./runtests.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
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./runtests.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.unix procs $np oh2
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#--- medium tests
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./runtests.unix procs $np dft_feco5
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./runtests.unix procs $np dft_siosi3
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./runtests.unix procs $np dft_cr2
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./runtests.unix procs $np dft_x
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./runtests.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.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.unix procs $np grad_ozone
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./runtests.unix procs $np dft_ozone
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./runtests.unix procs $np hess_c6h6
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./runtests.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.unix procs $np sadsmall
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#./runtests.unix procs $np sadbig
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./runtests.unix procs $np h2o_ccca
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./runtests.unix procs $np br2_dk
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./runtests.unix procs $np uo2_sodft
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./runtests.unix procs $np uo2_sodft_grad
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./runtests.unix procs $np si2cl6_gc
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./runtests.unix procs $np pspw
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./runtests.unix procs $np pspw_SiC
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./runtests.unix procs $np pspw_md
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./runtests.unix procs $np paw
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./runtests.unix procs $np pspw_polarizability
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./runtests.unix procs $np pspw_stress
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./runtests.unix procs $np band
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./runtests.unix procs $np pspw_blyp_h2o
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./runtests.unix procs $np pspw_vs98_h2o
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./runtests.unix procs $np pspw_revpbe_h2o
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./runtests.unix procs $np pspw_pbesol_h2o
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./runtests.unix procs $np pspw_pbe0_h2o
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./runtests.unix procs $np pspw_hse_h2o
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./runtests.unix procs $np pspw_tpss03_h2o
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./runtests.unix procs $np pspw_scan_h2o
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./runtests.unix procs $np pspw_acm_h2o
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./runtests.unix procs $np pspw_becke97_h2o
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./runtests.unix procs $np pspw_becke98_h2o
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./runtests.unix procs $np pspw_hcth120_h2o
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./runtests.unix procs $np pspw_hcth147_h2o
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./runtests.unix procs $np pspw_hcth407_h2o
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./runtests.unix procs $np pspw_hcth_h2o
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./runtests.unix procs $np pspw_mpw1k_h2o
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./runtests.unix procs $np pspw_sogga_h2o
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./runtests.unix procs $np pspw_sogga11-x_h2o
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./runtests.unix procs $np pspw_b3lyp_h2o
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./runtests.unix procs $np pspw_beef_h2o
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./runtests.unix procs $np tddft_h2o
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./runtests.unix procs $np tddft_n2+
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./runtests.unix procs $np tddft_ac_co
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./runtests.unix procs $np dft_semidirect
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./runtests.unix procs $np tce_h2o
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./runtests.unix procs $np tce_h2o_dipole
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./runtests.unix procs $np tce_h2o_eomcc
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./runtests.unix procs $np tce_uhf_uccsd
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./runtests.unix procs $np tce_rohf_uccsd
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./runtests.unix procs $np tce_cr_eom_t_ch_rohf
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./runtests.unix procs $np tce_cr_eom_t_ozone
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./runtests.unix procs $np tce_active_ccsdt
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./runtests.unix procs $np tce_lr_ccsd_t
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./runtests.unix procs $np tce_lr_ccsd_tq
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./runtests.unix procs $np tce_ozone_2eorb
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./runtests.unix procs $np tce_polar_ccsd_small
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./runtests.unix procs $np tce_hyperpolar_ccsd_small
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./runtests.unix procs $np tce_eomsd_eomsol1
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./runtests.unix procs $np tce_eomsd_eomsol2
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./runtests.unix procs $np tce_uracil_creomact
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./runtests.unix procs $np oniom1
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./runtests.unix procs $np c60_ecp
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./runtests.unix procs $np h2o_vscf
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./runtests.unix procs $np hi_zora_sf
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./runtests.unix procs $np xe_zora_sf
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./runtests.unix procs $np i2_zora_so
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./runtests.unix procs $np o2_zora_so
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# qmmm tests
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#./runtests.unix procs $np asa_qmmm
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./runtests.unix procs $np qmmm_grad0
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./runtests.unix procs $np lys_qmmm
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./runtests.unix procs $np ethane_qmmm
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./runtests.unix procs $np qmmm_opt0
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echo "qmmm frequency test may fail"
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./runtests.unix procs $np qmmm_freq
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# newproperty tests
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./runtests.unix procs $np prop_ch3f prop_uhf_ch3f
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#--- long may not run on workstations
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./runtests.unix procs $np aump2
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./runtests.unix procs $np n2_ccsd
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./runtests.unix procs $np uoverlap
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./runtests.unix procs $np grad_nh3_trimer
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./runtests.unix procs $np hess_nh3
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./runtests.unix procs $np hess_nh3_dimer
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./runtests.unix procs $np mp2_si2h6
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./runtests.unix procs $np pbo_nesc1e
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./runtests.unix procs $np bf_cis
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./runtests.unix procs $np oniom3
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./runtests.unix procs $np cytosine_ccsd
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#
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#--- NEB test cases
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./runtests.unix procs $np neb-fch3cl neb-isobutene
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#
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#--- range-separated functionals tests
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./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
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./runtests.mpi.unix procs $np acr-camb3lyp-direct
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./runtests.mpi.unix procs $np acr_lcblyp
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./runtests.mpi.unix procs $np h2_bnl
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./runtests.mpi.unix procs $np h2o_bnl
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./runtests.mpi.unix procs $np h2o-camb3lyp-pol-cdfit
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./runtests.mpi.unix procs $np h2o-camb3lyp-pol
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./runtests.mpi.unix procs $np h2o-cambeckehh
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./runtests.mpi.unix procs $np h2o-campbe0
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./runtests.mpi.unix procs $np h2o-lcpbe
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./runtests.mpi.unix procs $np o2_bnl
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./runtests.mpi.unix procs $np o2_hfattn
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./runtests.mpi.unix procs $np cdft_jarv1
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#
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#--- dft + dispersion tests
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./runtests.mpi.unix procs $np disp_dimer_ch4
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#
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#--- double hybrid and SCS-MP2 tests
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./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
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./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
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./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
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./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
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./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
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./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
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./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
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./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
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./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
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./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
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#
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#--- cdspectrum tests
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./runtests.mpi.unix procs $np dmo_tddft_cd
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./runtests.mpi.unix procs $np dmo_tddft_cd_velocity
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#
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#--- response tests
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./runtests.mpi.unix procs $np h2o-response
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./runtests.mpi.unix procs $np h2o2-response
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./runtests.mpi.unix procs $np h2o2-response-uhf
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./runtests.mpi.unix procs $np h2o2-response-uhf-damping
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#
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#--- spherical atom symmetry test
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./runtests.mpi.unix procs $np ptatom
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#
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#--- spin-polarised ECPs test
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./runtests.mpi.unix procs $np spin_ecps_heh_grad spin_ecps_o_hess
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#
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#--- frozen density embedding and kinetic-energy functionals
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./runtests.mpi.unix procs $np h2o2_fde
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