comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

cleanup

Browse source
This commit is contained in:
edoapra 2024-08-07 14:44:16 -07:00
parent de8c849ed7
commit 9f525d1068
No known key found for this signature in database
GPG key ID: 9E6A0B70826967BA
1 changed files with 2 additions and 8 deletions
Download patch file Download diff file Expand all files Collapse all files

10
QA/doqmtests.mpi
View file

@ -646,14 +646,8 @@ let "myexit+=$?"
./runtests.mpi.unix procs $np ch4-dft-scf-prop
let "myexit+=$?"
# superheavy elements check
source ./qa_funcs.sh
strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
exit_code=$?
if [[ $exit_code == 0 ]]; then
echo NWChem code ready for superheavy elements
./runtests.mpi.unix procs $np dft_tennessine
let "myexit+=$?"
fi
./runtests.mpi.unix procs $np dft_tennessine
let "myexit+=$?"
#
./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
let "myexit+=$?"