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NWChem/QA/doNightlyTests.mpi
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
#
# $Id$
#
# This script runs all the test case for the Nightly builds, using the
# automated testing framework. This script is expected to be run from the
# job submission script appropriate for your platform. The job submission
# script should load the required modules and set the relevant environment
# variables.
#
export NWCHEM_TOP=`pwd`/..
export NWCHEM_TARGET=LINUX64
export NWCHEM_TEST=${NWCHEM_TOP}/QA/tests
export NWCHEM_EXECUTABLE=`find "${NWCHEM_TOP}/bin" -perm -u-x -name "nwchem*"`
np=4
if [ "$1" != "" ] ; then
np=$1
fi
. ./domknwchemenv
./domknwchemrc
status=$?
if [[ $status != 0 ]]; then
echo "ERROR: The script domknwchemrc failed. Exiting."
exit $status
fi
date
./runtests.mpi.unix procs $np h2o_opt c2h4
./runtests.mpi.unix procs $np autosym dft_he2+ h2o hess_h2o prop_h2o
./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne rimp2_he scf_feco5 small_intchk tagcheck testtab
./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.mpi.unix procs $np cosmo_na cosmo_cl cosmo_nacl
./runtests.mpi.unix procs $np cosmo_h2o_dft cosmo_h2o_bq be
./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse c4h4_wfn
./runtests.mpi.unix procs $np cosmo_h2cco2 cosmo_h2cco2mg cosmo_h2cco2mg_ecp
./runtests.mpi.unix procs $np dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
./runtests.mpi.unix procs $np et_zn_dimer sad_ch3hf
./runtests.mpi.unix procs $np h2o_cg_to_diag
./runtests.mpi.unix procs $np h2o_diag_opt h2o_cg_opt h2o_diag_opt_ub3lyp h2o_cg_opt_ub3lyp h2o_cg_opt_rob3lyp
./runtests.mpi.unix procs $np h2o_cg_to_diag_ub3lyp
#
#--- medium tests
./runtests.mpi.unix procs $np dft_feco5
./runtests.mpi.unix procs $np dft_siosi3
./runtests.mpi.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.mpi.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.mpi.unix procs $np hess_c6h6
./runtests.mpi.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.mpi.unix procs $np sadsmall
#
./runtests.mpi.unix procs $np br2_dk
./runtests.mpi.unix procs $np uo2_sodft
./runtests.mpi.unix procs $np uo2_sodft_grad
./runtests.mpi.unix procs $np si2cl6_gc
./runtests.mpi.unix procs $np pspw_md
./runtests.mpi.unix procs $np pspw_polarizability
./runtests.mpi.unix procs $np band
./runtests.mpi.unix procs $np tddft_h2o
./runtests.mpi.unix procs $np tddft_h2o_uhf
./runtests.mpi.unix procs $np tddft_n2+
./runtests.mpi.unix procs $np tddft_ac_co
./runtests.mpi.unix procs $np dft_xdm1
./runtests.mpi.unix procs $np natom_iorb
./runtests.mpi.unix procs $np tce_h2o
./runtests.mpi.unix procs $np tce_h2o_dipole
./runtests.mpi.unix procs $np tce_h2o_eomcc
./runtests.mpi.unix procs $np tce_uhf_uccsd
./runtests.mpi.unix procs $np tce_cr_eom_t_ozone
./runtests.mpi.unix procs $np tce_active_ccsdt
./runtests.mpi.unix procs $np tce_lr_ccsd_t
./runtests.mpi.unix procs $np tce_lr_ccsd_tq
./runtests.mpi.unix procs $np tce_ozone_2eorb
./runtests.mpi.unix procs $np tce_polar_ccsd_small
./runtests.mpi.unix procs $np tce_hyperpolar_ccsd_small
./runtests.mpi.unix procs $np tce_eomsd_eomsol1
./runtests.mpi.unix procs $np tce_eomsd_eomsol2
./runtests.mpi.unix procs $np tce_uracil_creomact
#./runtests.mpi.unix procs $np li2h2_tce_ccsd # this case seems to hang on the Felicia test cluster
if [ ${#MRCC_METHODS} -eq 1 ] ; then
if [ "x$MRCC_METHODS" == "xy" ] ; then
./runtests.mpi.unix procs $np tce_mrcc_bwcc
./runtests.mpi.unix procs $np tce_mrcc_mkcc
./runtests.mpi.unix procs $np tce_mrcc_bwcc_subgroups
fi
fi
if [ ${#TCE_CUDA} -eq 1 ] ; then
if ["x$TCE_CUDA" == "xy"] ; then
./runtests.mpi.unix procs $np tce_cuda
fi
fi
if [ ${#EACCSD} -eq 1 ] ; then
if [ "x$EACCSD" == "xy" ] ; then
./runtests.mpi.unix procs $np tce_eaccsd_ozone
fi
fi
if [ ${#IPCCSD} -eq 1 ] ; then
if [ "x$IPCCSD" == "xy" ] ; then
./runtests.mpi.unix procs $np tce_ipccsd_f2
fi
fi
./runtests.mpi.unix procs $np oniom1
./runtests.mpi.unix procs $np c60_ecp
./runtests.mpi.unix procs $np h2o_vscf
#
# pure zora energy tests
#
./runtests.mpi.unix procs $np hi_zora_sf
./runtests.mpi.unix procs $np xe_zora_sf
./runtests.mpi.unix procs $np hi_zora_so
#
# qmmm tests
#./runtests.mpi.unix procs $np asa_qmmm
./runtests.mpi.unix procs $np qmmm_grad0
./runtests.mpi.unix procs $np qmmm_freq
#
# newproperty tests
./runtests.mpi.unix procs $np prop_ch3f
./runtests.mpi.unix procs $np prop_uhf_ch3f
./runtests.mpi.unix procs $np ch3f_rot
./runtests.mpi.unix procs $np ch3f_unrot
./runtests.mpi.unix procs $np ch3f_trans
./runtests.mpi.unix procs $np ch3f_trans_cosmo
./runtests.mpi.unix procs $np ch3f_trans_cam_nmr
./runtests.mpi.unix procs $np ch3f_notrans_cosmo
#./runtests.mpi.unix procs $np ch3f-lc-wpbe
#./runtests.mpi.unix procs $np ch3f-lc-wpbeh
./runtests.mpi.unix procs $np ch3f_zora_shielding
./runtests.mpi.unix procs $np ch2_props4_bp
./runtests.mpi.unix procs $np ch3radical_rot
./runtests.mpi.unix procs $np ch3radical_unrot
#./runtests.mpi.unix procs $np cho_bp_props
./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp
#
#--- 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 n2_rodft_lrc
./runtests.mpi.unix procs $np h2o-hse
./runtests.mpi.unix procs $np cdft_jarv1
#
#--- minnesota functionals
./runtests.mpi.unix procs $np m11_ch3
./runtests.mpi.unix procs $np m11_h2o
./runtests.mpi.unix procs $np m11-l_ch3
./runtests.mpi.unix procs $np m11-l_h2o
./runtests.mpi.unix procs $np m08hx_ch3
./runtests.mpi.unix procs $np m08hx_h2o
./runtests.mpi.unix procs $np m08so_ch3
./runtests.mpi.unix procs $np m08so_h2o
./runtests.mpi.unix procs $np ch3_m06-hf
./runtests.mpi.unix procs $np cnh5_m06-2x
./runtests.mpi.unix procs $np cu2_m06-l
./runtests.mpi.unix procs $np dft_ch3ochch32
./runtests.mpi.unix procs $np fh_m06
./runtests.mpi.unix procs $np dft_m05nh2ch3
#
#--- dft + dispersion tests
./runtests.mpi.unix procs $np disp_dimer_ch4
./runtests.mpi.unix procs $np h2o-b3lyp-disp
#
#--- 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
#
#--- spherical atom symmetry test
./runtests.mpi.unix procs $np ptatom
#
#--- xc ssb-d test
./runtests.mpi.unix procs $np h2o-ssb-d
./runtests.mpi.unix procs $np h2o-ssb-d-opt
#
#--- noscf test
./runtests.mpi.unix procs $np h2o-noscf
#
#--- response tests
./runtests.mpi.unix procs $np h2o-response
./runtests.mpi.unix procs $np h2o2-response
./runtests.mpi.unix procs $np h2o2-prop-notrans
#
#--- other tests
#./runtests.mpi.unix procs $np mep-test
./runtests.mpi.unix procs $np ch2_props4_bp
./runtests.mpi.unix procs $np pkzb
./runtests.mpi.unix procs $np mcscf_ch2 mcscf_ozone
./runtests.mpi.unix procs $np h2o_raman_3
./runtests.mpi.unix procs $np h2o_raman_4
#./runtests.mpi.unix procs $np tropt-ch3nh2
./runtests.mpi.unix procs $np h3tr1
#./runtests.mpi.unix procs $np h3_dirdyvtst
./runtests.mpi.unix procs $np geom_load_xyz
./runtests.mpi.unix procs $np dft_sicperth2o
#./runtests.mpi.unix procs $np h2o_hcons
#./runtests.mpi.unix procs $np etf_hcons
./runtests.mpi.unix procs $np cnh5_m06-2x
./runtests.mpi.unix procs $np bq_nio
./runtests.mpi.unix procs $np hess_ch4
./runtests.mpi.unix procs $np h2o_frozemb
./runtests.mpi.unix procs $np cho_bp_zora_finite
./runtests.mpi.unix procs $np h2o-ssb-d-b3lyp
./runtests.mpi.unix procs $np cu2_m06-l
./runtests.mpi.unix procs $np ch3_m06-hf
#./runtests.mpi.unix procs $np 5h2o_core
./runtests.mpi.unix procs $np h2o_core
#./runtests.mpi.unix procs $np co_core
./runtests.mpi.unix procs $np carbon_fon
./runtests.mpi.unix procs $np ch5n_nbo
./runtests.mpi.unix procs $np tpss tpssh
#
#--- test the new density functional library
#./runtests.mpi.unix procs $np nwxc_nwdft_1he nwxc_nwdft_3he
#./runtests.mpi.unix procs $np nwxc_pspw_1he nwxc_pspw_3he
#./runtests.mpi.unix procs $np nwxc_nwdft_1ne nwxc_nwdft_4n
#./runtests.mpi.unix procs $np nwxc_pspw_1ne nwxc_pspw_4n
#./runtests.mpi.unix procs $np nwxc_nwdft_1ar nwxc_nwdft_4p
#./runtests.mpi.unix procs $np nwxc_pspw_1ar nwxc_pspw_4p
#./runtests.mpi.unix procs $np nwxc_nwdft_1kr nwxc_nwdft_4as
#./runtests.mpi.unix procs $np nwxc_pspw_1kr nwxc_pspw_4as
#./runtests.mpi.unix procs $np nwxc_nwdft_1xe nwxc_nwdft_4sb
#./runtests.mpi.unix procs $np nwxc_pspw_1xe nwxc_pspw_4sb
date
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