diff --git a/demos/6_advanced/config/fworker_fh2_turbomole.yaml b/demos/6_advanced/config/fworker_fh2_turbomole.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0450aa773bdf13f681c6e6cd61378daa60fbc861 --- /dev/null +++ b/demos/6_advanced/config/fworker_fh2_turbomole.yaml @@ -0,0 +1,3 @@ +name: fh2 +category: [turbomole] +query: '{}' diff --git a/demos/6_advanced/config/fworker_fh2_vasp.yaml b/demos/6_advanced/config/fworker_fh2_vasp.yaml new file mode 100644 index 0000000000000000000000000000000000000000..f2172d7d084eaff4f88abe744396431724fe4769 --- /dev/null +++ b/demos/6_advanced/config/fworker_fh2_vasp.yaml @@ -0,0 +1,3 @@ +name: fh2 +category: [vasp] +query: '{}' diff --git a/demos/6_advanced/config/fworker_turbomole.yaml b/demos/6_advanced/config/fworker_uc1_turbomole.yaml similarity index 100% rename from demos/6_advanced/config/fworker_turbomole.yaml rename to demos/6_advanced/config/fworker_uc1_turbomole.yaml diff --git a/demos/6_advanced/config/fworker_vasp.yaml b/demos/6_advanced/config/fworker_uc1_vasp.yaml similarity index 100% rename from demos/6_advanced/config/fworker_vasp.yaml rename to demos/6_advanced/config/fworker_uc1_vasp.yaml diff --git a/demos/6_advanced/config/qadapter_fh2_turbomole.yaml b/demos/6_advanced/config/qadapter_fh2_turbomole.yaml new file mode 100644 index 0000000000000000000000000000000000000000..acedd7f8f20200f87b2695ab6775a319e447d758 --- /dev/null +++ b/demos/6_advanced/config/qadapter_fh2_turbomole.yaml @@ -0,0 +1,11 @@ +_fw_name: CommonAdapter +_fw_q_type: SLURM +rocket_launch: rlaunch -w /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/fworker_turbomole.yaml -l /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/launchpad.yaml rapidfire --nlaunches 1 +nodes: 1 +ntasks: 20 +walltime: '00:30:00' +queue: normal +account: null +job_name: null +pre_rocket: export PARA_ARCH=MPI; module purge; module load anaconda3 chem/turbomole; export PYTHONPATH=/home/kit/scc/jk7683/grk2450-fireworks-tutorial/lib:$PYTHONPATH +post_rocket: null diff --git a/demos/6_advanced/config/qadapter_fh2_vasp.yaml b/demos/6_advanced/config/qadapter_fh2_vasp.yaml new file mode 100644 index 0000000000000000000000000000000000000000..c177058252e1308271899a8a9cac8937d4839222 --- /dev/null +++ b/demos/6_advanced/config/qadapter_fh2_vasp.yaml @@ -0,0 +1,11 @@ +_fw_name: CommonAdapter +_fw_q_type: SLURM +rocket_launch: rlaunch -w /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/fworker_vasp.yaml -l /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/launchpad.yaml rapidfire --nlaunches 1 +nodes: 1 +ntasks: 20 +walltime: '00:30:00' +queue: normal +account: null +job_name: null +pre_rocket: module purge; module load anaconda3 chem/vasp; export VASP_COMMAND="$DO_PARALLEL $VASPMPI"; export ASE_VASP_VDW=$VASP_HOME/bin; export PYTHONPATH=/home/kit/scc/jk7683/grk2450-fireworks-tutorial/lib:$PYTHONPATH +post_rocket: null diff --git a/demos/6_advanced/config/qadapter_turbomole.yaml b/demos/6_advanced/config/qadapter_uc1_turbomole.yaml similarity index 95% rename from demos/6_advanced/config/qadapter_turbomole.yaml rename to demos/6_advanced/config/qadapter_uc1_turbomole.yaml index ce64e84ecb74601f9089f0706f070767f271bddc..415f49cdc7e0ce4a9834c5970293813391a6b08e 100644 --- a/demos/6_advanced/config/qadapter_turbomole.yaml +++ b/demos/6_advanced/config/qadapter_uc1_turbomole.yaml @@ -3,7 +3,7 @@ _fw_q_type: MOAB rocket_launch: rlaunch -w /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/fworker_turbomole.yaml -l /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/launchpad.yaml rapidfire --nlaunches 1 nodes: 1 ppn: 1 -walltime: '4:00:00' +walltime: '00:30:00' queue: singlenode account: null job_name: null diff --git a/demos/6_advanced/config/qadapter_vasp.yaml b/demos/6_advanced/config/qadapter_uc1_vasp.yaml similarity index 95% rename from demos/6_advanced/config/qadapter_vasp.yaml rename to demos/6_advanced/config/qadapter_uc1_vasp.yaml index 9136f07001fc331fbd395159423e13c92c4f91b9..b478dd752bd69a2caf341d137c5ac8dc9787d53a 100644 --- a/demos/6_advanced/config/qadapter_vasp.yaml +++ b/demos/6_advanced/config/qadapter_uc1_vasp.yaml @@ -3,7 +3,7 @@ _fw_q_type: MOAB rocket_launch: rlaunch -w /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/fworker_vasp.yaml -l /home/kit/scc/jk7683/grk2450-fireworks-tutorial/advanced/config/launchpad.yaml rapidfire --nlaunches 1 nodes: 1 ppn: 1 -walltime: '4:00:00' +walltime: '00:30:00' queue: singlenode account: null job_name: null