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move up md tests [ci skip]

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edoapra 2025-11-05 18:14:11 -08:00
parent 11abb177d4
commit d04543e207
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1 changed files with 18 additions and 18 deletions
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36
QA/doqmtests.mpi
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@ -718,6 +718,24 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np udft_aoresp
let "myexit+=$?"
./runtests.mpi.unix procs $np water/water_md
let "myexit+=$?"
./runtests.mpi.unix procs $np water/water_pme
let "myexit+=$?"
./runtests.mpi.unix procs $np ethanol/ethanol_md
let "myexit+=$?"
./runtests.mpi.unix procs $np ethanol/ethanol_ti
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/aal
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/bpx
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/caa
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/fsc
let "myexit+=$?"
./runtests.mpi.unix procs $np trypsin/trypsin_md
let "myexit+=$?"
echo 'The following tests require few processors but a lot of time'
./runtests.mpi.unix procs $np ch4cl_zts
let "myexit+=$?"
@ -765,24 +783,6 @@ echo 'Please check the final gradient values for correctness.'
let "myexit+=$?"
echo 'the following tests are know to be numerically unstable'
./runtests.mpi.unix procs $np water/waterm_md
let "myexit+=$?"
./runtests.mpi.unix procs $np water/waterm_pme
let "myexit+=$?"
./runtests.mpi.unix procs $np ethanol/ethanol_md
let "myexit+=$?"
./runtests.mpi.unix procs $np ethanol/ethanol_ti
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/aal
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/bpx
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/caa
let "myexit+=$?"
./runtests.mpi.unix procs $np prep/fsc
let "myexit+=$?"
./runtests.mpi.unix procs $np trypsin/trypsin_md
let "myexit+=$?"
./runtests.mpi.unix procs $np qmmm_opt0
let "myexit+=$?"
./runtests.mpi.unix procs $np pspw_scan_h2o