Comments (1)
Here it is still included:
../aiida-kkr/docs/source/examples/kkr_bandstruc_example.py:kkrcalc.use_kpoints(kpts) # pass kpoints as input
../aiida-kkr/docs/source/examples/kkr_bandstruc_example.py:kkrcalc.use_parent_folder(kkr_calc_converged.out.remote_folder)
../aiida-kkr/docs/source/examples/kkr_bandstruc_example.py:kkrcalc.use_parameters(ParameterData(dict=qdos_params.get_dict()))
../aiida-kkr/docs/source/examples/kkrimp_dos_example.py:GF_host_doscalc.use_parameters(ParaNode)
../aiida-kkr/docs/source/examples/kkrimp_dos_example.py:GF_host_doscalc.use_parent_folder(kkr_converged_parent_folder)
../aiida-kkr/docs/source/examples/kkrimp_dos_example.py:GF_host_doscalc.use_impurity_info(GF_host_calc.inp.impurity_info)
../aiida-kkr/docs/source/examples/kkrimp_dos_example.py:kkrimp_doscalc.use_host_Greenfunction_folder(GF_host_doscalc.out.remote_folder)
../aiida-kkr/docs/source/examples/kkrimp_dos_example.py:kkrimp_doscalc.use_parent_calc_folder(kkrimp_calc_converge.out.remote_folder)
../aiida-kkr/docs/source/examples/kkrimp_dos_example.py:kkrimp_doscalc.use_parameters(ParaNode)
../aiida-kkr/docs/source/examples/kkr_short_example.py:voro_calc.use_structure(Cu)
../aiida-kkr/docs/source/examples/kkr_short_example.py:voro_calc.use_parameters(ParaNode)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkr_calc.use_parameters(ParaNode)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkr_calc.use_parent_folder(voronoi_calc_folder)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkr_calc_continued.use_code(code)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkr_calc_continued.use_parameters(ParaNode)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkr_calc_continued.use_parent_folder(kkr_calc_parent_folder)
../aiida-kkr/docs/source/examples/kkr_short_example.py:GF_host_calc.use_parameters(ParaNode)
../aiida-kkr/docs/source/examples/kkr_short_example.py:GF_host_calc.use_parent_folder(kkr_converged_parent_folder)
../aiida-kkr/docs/source/examples/kkr_short_example.py:GF_host_calc.use_impurity_info(imp_info)
../aiida-kkr/docs/source/examples/kkr_short_example.py:voro_calc_aux.use_structure(new_struc)
../aiida-kkr/docs/source/examples/kkr_short_example.py:voro_calc_aux.use_parameters(kkrcalc_converged.inp.parameters)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc.use_code(kkrimp_code)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc.use_host_Greenfunction_folder(GF_host_output_folder)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc.use_impurity_potential(startpot_Au_imp_sfd)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc.use_parameters(ParamsKKRimp)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc_converge.use_parent_calc_folder(kkrimp_calc.out.remote_folder)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc_converge.use_host_Greenfunction_folder(kkrimp_calc.inp.GFhost_folder)
../aiida-kkr/docs/source/examples/kkr_short_example.py:kkrimp_calc_converge.use_parameters(ParamsKKRimp)
../aiida-kkr/docs/source/user_guide/workflows.rst: * ``options`` (*ParameterData*, optional): Some settings for the computer you want to use (e.g. `queue_name`, `use_mpi`, `resources`, ...)
../aiida-kkr/docs/source/user_guide/workflows.rst: * ``options`` (*ParameterData*, optional): Some settings for the computer you want to use (e.g. `queue_name`, `use_mpi`, `resources`, ...)
../aiida-kkr/docs/source/user_guide/workflows.rst: * ``use_mpi`` (*bool*):
../aiida-kkr/docs/source/user_guide/workflows.rst: 'use_mpi': False, 'nsteps': 50, 'resources': {'num_machines': 1}, 'delta_e_min': 1.0,
../aiida-kkr/docs/source/user_guide/workflows.rst: options = ParameterData(dict={'use_mpi':'false', 'queue_name':'viti_node', 'walltime_sec' : 60*60*2,
../aiida-kkr/docs/source/user_guide/workflows.rst: options = ParameterData(dict={'use_mpi':'false', 'queue_name':'viti_node', 'walltime_sec' : 60*60*2,
../aiida-kkr/docs/source/user_guide/workflows.rst: options = ParameterData(dict={'use_mpi': False, 'walltime_sec' : 60*60*2,
../aiida-kkr/docs/source/user_guide/workflows.rst: options = ParameterData(dict={'use_mpi': False, 'walltime_sec' : 60*60*2,
../aiida-kkr/docs/source/user_guide/calculations.rst: ``missing_params = params.get_missing_keys(use_aiida=True)``
../aiida-kkr/docs/source/user_guide/calculations.rst: calc1.use_code(code)
../aiida-kkr/docs/source/user_guide/calculations.rst: voro_calc.use_structure(Cu)
../aiida-kkr/docs/source/user_guide/calculations.rst: voro_calc.use_parameters(ParaNode)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkr_calc.use_parameters(ParaNode)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkr_calc.use_parent_folder(voronoi_calc_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkr_calc_continued.use_code(code)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkr_calc_continued.use_parameters(ParaNode)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkr_calc_continued.use_parent_folder(kkr_calc_parent_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: GF_host_calc.use_parameters(ParaNode)
../aiida-kkr/docs/source/user_guide/calculations.rst: GF_host_calc.use_parent_folder(kkr_converged_parent_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: GF_host_calc.use_impurity_info(imp_info)
../aiida-kkr/docs/source/user_guide/calculations.rst: voro_calc_aux.use_structure(new_struc)
../aiida-kkr/docs/source/user_guide/calculations.rst: voro_calc_aux.use_parameters(kkrcalc_converged.inputs.parameters)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc.use_code(kkrimp_code)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc.use_host_Greenfunction_folder(GF_host_output_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc.use_impurity_potential(startpot_Au_imp_sfd)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc.use_parameters(ParamsKKRimp)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc_converge.use_parent_calc_folder(kkrimp_calc.out.remote_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc_converge.use_host_Greenfunction_folder(kkrimp_calc.inputs.GFhost_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_calc_converge.use_parameters(ParamsKKRimp)
../aiida-kkr/docs/source/user_guide/calculations.rst: GF_host_doscalc.use_parameters(ParaNode)
../aiida-kkr/docs/source/user_guide/calculations.rst: GF_host_doscalc.use_parent_folder(kkr_converged_parent_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: GF_host_doscalc.use_impurity_info(GF_host_calc.inputs.impurity_info)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_doscalc.use_host_Greenfunction_folder(GF_host_doscalc.out.remote_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_doscalc.use_parent_calc_folder(kkrimp_calc_converge.out.remote_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrimp_doscalc.use_parameters(ParaNode)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrcalc.use_kpoints(kpts) # pass kpoints as input
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrcalc.use_parent_folder(kkr_calc_converged.out.remote_folder)
../aiida-kkr/docs/source/user_guide/calculations.rst: kkrcalc.use_parameters(Dict(dict=qdos_params.get_dict()))
Should be replaced with process builder.
from aiida-kkr.
Related Issues (20)
- Allow to deactivate pre-convergence with coarse settings in `kkr_scf_wc`
- Improve verbosity control in reports
- kkr_imp_wc inputs
- Update docs to AiiDA v2.x and Jupyter Book HOT 1
- plot_kkr fails with kkr_imp_wc, combine_imps_wc workchains
- plot_kkr structure plot paints black spheres with no lighting or shading HOT 1
- `find_parent_structure` does not work from a KkrimpCalculation node HOT 3
- plot_kkr crashes with imp scf workchain
- Update tutorial command to aiida version 2 HOT 1
- Cashing broken in Kkrimp workflow tests HOT 1
- kkr_imp_dos workflow doesn't return the GF HOT 2
- Add non-collinear attribute to the PotentialData
- Add periodic boundary conditions to the potentialdata attributes
- Input conversion error in shapefun file
- Error in finding Bi potential in ElementDataBase HOT 1
- "STARTB1:...." error in convergence step HOT 4
- Very slow convergence for large slab calculations
- VERT 3D error in voronoi step
- Fix caching of tests
- Get rid of unused `ef_shift` input to kkrimp_dos workflow
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from aiida-kkr.