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49 lines
1.3 KiB
Bash
Executable file
49 lines
1.3 KiB
Bash
Executable file
#!/usr/bin/env bash
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#
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# $Id$
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#
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# jochen: modification of doqmtests.mpi, I really want only a few
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# small tests for HF, DFT, response, TDDFT
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#
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let np=1
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if [ -n "$1" ]; then
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np="$1"
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fi
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echo
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echo " ======================================================="
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echo " QM: Running tests for the libxc interface"
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echo " ======================================================="
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echo
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#
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myexit=0
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if [[ -z "${USE_LIBXC}" ]]; then
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echo 'not running libxc QAs since USE_LIBXC is not defined'
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else
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./runtests.mpi.unix procs $np libxc_he2+
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_li2freq
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc-h2o-camb3lyp-pol
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_he2p_wb97
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_ne2p_wb97x
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_o2_bnl
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_tddftgrad_n2_uks
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_tddftgrad_h2
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_rscan
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_scanl
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_waterdimer_bmk
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_h2o_cf22d
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_ch3_cf22d
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fi
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exit $myexit
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