diff --git a/demos/6_advanced/config/qadapter_fh2_turbomole.yaml b/demos/6_advanced/config/qadapter_fh2_turbomole.yaml index acedd7f8f20200f87b2695ab6775a319e447d758..907401d7eafe3248ff7bfce50603d7dcd664c1e1 100644 --- a/demos/6_advanced/config/qadapter_fh2_turbomole.yaml +++ b/demos/6_advanced/config/qadapter_fh2_turbomole.yaml @@ -1,11 +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 +rocket_launch: rlaunch -w /home/fh2-project-devel/jk7683/grk2450-fireworks-tutorial/demos/6_advanced/config/fworker_fh2_turbomole.yaml -l /home/fh2-project-devel/jk7683/.fireworks/launchpad_mongonm1_test.yaml rapidfire --nlaunches 1 nodes: 1 -ntasks: 20 -walltime: '00:30:00' -queue: normal +ntasks: 2 +walltime: '00:10:00' +queue: develop 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 +pre_rocket: module use $PROJECT/modulefiles; module purge; export PARA_ARCH=MPI; module load anaconda3 chem/turbomole; export PYTHONPATH=/home/fh2-project-devel/jk7683/grk2450-fireworks-tutorial/lib:$PYTHONPATH post_rocket: null diff --git a/demos/6_advanced/inputs/water-turbomole.yaml b/demos/6_advanced/inputs/water-turbomole.yaml index ace05254a9b2231527956f82969853b7ef146ed8..e3d66168001d0039f19553993a40be8f36c29859 100644 --- a/demos/6_advanced/inputs/water-turbomole.yaml +++ b/demos/6_advanced/inputs/water-turbomole.yaml @@ -3,7 +3,7 @@ fws: name: Relax H2O structure spec: _category: turbomole - _fworker: uc1 + _fworker: fh2 _dupefinder: _fw_name: DupeFinderExact _tasks: @@ -60,7 +60,7 @@ fws: name: Normal mode analysis of H2O (numerical derivatives) spec: _category: turbomole - _fworker: uc1 + _fworker: fh2 _dupefinder: _fw_name: DupeFinderExact _tasks: @@ -106,7 +106,7 @@ fws: name: Normal mode analysis of H2O (analytical derivatives) spec: _category: turbomole - _fworker: uc1 + _fworker: fh2 _dupefinder: _fw_name: DupeFinderExact _tasks: diff --git a/demos/6_advanced/inputs/water-turbomole_freqs.yaml b/demos/6_advanced/inputs/water-turbomole_freqs.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b6c0424cff635b86ca06704c97b9c58dd71ec031 --- /dev/null +++ b/demos/6_advanced/inputs/water-turbomole_freqs.yaml @@ -0,0 +1,35 @@ +fws: +- fw_id: -3 + name: Normal mode analysis of H2O (analytical derivatives) + spec: + _category: turbomole + _fworker: fh2 + _dupefinder: + _fw_name: DupeFinderExact + _tasks: + - _fw_name: PyTask + func: compchem.calculate_vibrations + inputs: + - relaxed structure + - constraints + - calculator + outputs: + - vibrational energies + - zero-point energy + - transition state + - energy minimum + calculator: + name: turbomole + parameters: + task: frequencies + multiplicity: 1 + total charge: 0 + basis set name: def-SV(P) + use dft: true + use resolution of identity: true + density functional: pbe + density convergence: 1e-8 + constraints: [] +links: + '-3': [] +metadata: {} diff --git a/demos/6_advanced/inputs/water-turbomole_relax.yaml b/demos/6_advanced/inputs/water-turbomole_relax.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1c24716ac17c4c305c050ef840ca64a5689b2a4c --- /dev/null +++ b/demos/6_advanced/inputs/water-turbomole_relax.yaml @@ -0,0 +1,64 @@ +fws: +- fw_id: 1 + name: Relax H2O structure + spec: + _category: turbomole + _fworker: fh2 + _dupefinder: + _fw_name: DupeFinderExact + _tasks: + - _fw_name: PyTask + func: compchem.structure_relaxation + inputs: + - structure + - constraints + - calculator + outputs: + - relaxed structure + - energy + - forces + - dipole + calculator: + name: turbomole + parameters: + task: optimize + multiplicity: 1 + total charge: 0 + use redundant internals: true + basis set name: def-SV(P) + use dft: true + use resolution of identity: true + density functional: pbe + force convergence: 0.005 + geometry optimization iterations: 100 + structure: + atoms: + cell: + - - 12.0 + - 0.0 + - 0.0 + - - 0.0 + - 12.0 + - 0.0 + - - 0.0 + - 0.0 + - 12.0 + numbers: [8, 1, 1] + pbc: [true, true, true] + positions: + - - 6.0 + - 6.0 + - 6.0 + - - 6.96504783 + - 5.87761163 + - 6.0 + - - 5.87761163 + - 6.96504783 + - 6.0 + constraints: [] +links: + '1': [] +metadata: + density functional: PBE + calculator: turbomole +name: H2O normal modes - extend as you go