comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-27 21:55:16 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Docker: Fix ASE, i-Pi, and AiiDA tests

Browse source
This commit is contained in:
Ole Schütt 2024-08-22 20:55:37 +02:00 • committed by Ole Schütt
parent d747cf1f2a
commit 2fc5bdf080
3 changed files with 6 additions and 6 deletions
Download patch file Download diff file Expand all files Collapse all files

2
tools/docker/scripts/test_aiida.sh
View file

@ -61,7 +61,7 @@ service postgresql start
cat > /usr/bin/cp2k << EndOfMessage
#!/bin/bash -e
export OMP_NUM_THREADS=2
/opt/cp2k/exe/local/cp2k.ssmp "\$@"
/opt/cp2k/build/bin/cp2k.ssmp "\$@"
EndOfMessage
chmod +x /usr/bin/cp2k

4
tools/docker/scripts/test_ase.sh
View file

@ -12,7 +12,7 @@ ln -s ../../data ./share/cp2k/data
cat > /usr/bin/cp2k_shell << EndOfMessage
#!/bin/bash -e
export OMP_NUM_THREADS=1
/opt/cp2k/exe/local/cp2k.ssmp --shell "\$@"
/opt/cp2k/build/bin/cp2k.ssmp --shell "\$@"
EndOfMessage
chmod +x /usr/bin/cp2k_shell
@ -21,7 +21,7 @@ chmod +x /usr/bin/cp2k_shell
cat > /usr/bin/cp2k << EndOfMessage
#!/bin/bash -e
export OMP_NUM_THREADS=1
/opt/cp2k/exe/local/cp2k.ssmp "\$@"
/opt/cp2k/build/bin/cp2k.ssmp "\$@"
EndOfMessage
chmod +x /usr/bin/cp2k

6
tools/docker/scripts/test_i-pi.sh
View file

@ -39,7 +39,7 @@ ulimit -t ${TIMEOUT_SEC} # Limit cpu time.
cd run_1
echo 42 > cp2k_exit_code
sleep 10 # give i-pi some time to startup
OMP_NUM_THREADS=2 /opt/cp2k/exe/local/cp2k.ssmp ../in.cp2k
OMP_NUM_THREADS=2 /opt/cp2k/build/bin/cp2k.ssmp ../in.cp2k
echo $? > cp2k_exit_code
) &
@ -79,14 +79,14 @@ export OMP_NUM_THREADS=2
cd run_client
echo 42 > cp2k_client_exit_code
sleep 10 # give server some time to startup
/opt/cp2k/exe/local/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_client.inp
/opt/cp2k/build/bin/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_client.inp
echo $? > cp2k_client_exit_code
) &
# launch cp2k in server mode
mkdir -p run_server
cd run_server
/opt/cp2k/exe/local/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_server.inp
/opt/cp2k/build/bin/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_server.inp
SERVER_EXIT_CODE=$?
wait # for cp2k client to shutdown