Computational workflows for materials science
Project description
Design, run, and share computational materials science workflows
Documentation: https://docs.matflow.io/
Feature parity with the old code (LightForm-group/matflow)
This is a list tracking which workflows/tasks we have reimplemented/tested in the new code.
Symbol | Meaning |
---|---|
✅ | Tested and functional (may be undocumented) |
❓ | Untested but should in principle work; may need tweaks to the template parametrisation |
❌ | Requires a missing core feature in hpcflow, or a missing software integration |
- | Will not be reimplemented (e.g. superseded by another) |
Demo workflows
Workflow | Status | Notes |
---|---|---|
tension_DAMASK_Al | ✅ | Available as a demo workflow (tension_DAMASK_Al) |
tension_DAMASK_Mg | ✅ | Available as a demo workflow (tension_DAMASK_Mg) |
single_crystal_parameter_fitting | ✅ | Available as a demo workflow (fit_single_crystal_parameters) |
Dream3D_RVE_simulation | ❌ | Requires generate_volume_element/from_statistics/Dream3D |
fit_yield_function | ✅ | Available as as a demo workflow |
Task schemas
Task | Status | Notes |
---|---|---|
generate_microstructure_seeds | ||
⇒ method: random/damask | ✅ | generate_microstructure_seeds / MicrostructureSeeds |
generate_volume_element | ||
⇒ method: single_voxel_grains/damask | ❌ | Unimplemented |
⇒ method: particle_RVE/damask | ❌ | Unimplemented |
⇒ method: dual_phase_ti_alpha_colony | ❌ | Unimplemented |
⇒ method: from_damask_input_files | ❌ | Unimplemented |
⇒ method: from_dream3d_pipeline | ❌ | Unimplemented |
⇒ method: extrusion | ❌ | Unimplemented |
⇒ method: from_statistics/Dream3D | ❌ | PR pending |
⇒ method: from_statistics_dual_phase_orientations/Dream3D | ❌ | Unimplemented |
⇒ method: random_voronoi/damask | ✅ | generate_volume_element/from_voronoi |
⇒ method: random_voronoi/neper | ❌ | Unimplemented |
⇒ method: random_voronoi_from_orientations | ✅ | Use generate_volume_element/from_voronoi |
⇒ method: random_voronoi_from_dual_phase_orientations | ❌ | Unimplemented |
modify_volume_element | ||
⇒ method: add_buffer_zones/damask | ❌ | Unimplemented |
⇒ method: new_orientations/damask | ❌ | Unimplemented |
⇒ method: geometry | ❌ | Unimplemented |
⇒ method: spread_orientations/damask | ❌ | Unimplemented |
⇒ method: grid_size/damask | ❌ | Unimplemented |
generate_load_case | ||
⇒ method: mixed/formable | ✅ | define_load_case / LoadCase |
⇒ method: cyclic_uniaxial/formable | ✅ | define_load_case / LoadCase |
⇒ method: uniaxial/formable | ✅ | define_load_case / LoadCase |
⇒ method: biaxial/formable | ✅ | define_load_case / LoadCase |
⇒ method: plane_strain/formable | ✅ | define_load_case / LoadCase |
⇒ method: planar_2D/formable | ✅ | define_load_case / LoadCase |
⇒ method: random_2D/formable | ✅ | define_load_case / LoadCase |
⇒ method: random_3D/formable | ✅ | define_load_case / LoadCase |
get_tensile_test | ||
⇒ method: from_CSV/formable | ✅ | read_tensile_test |
simulate_volume_element_loading | ||
⇒ method: simulate_volume_element_loading | ✅ | simulate_VE_loading |
optimise_single_crystal_parameters | ||
⇒ method: levenberg_marquardt/formable | ✅ | fit_single_crystal_parameters |
load_microstructure | ||
⇒ method: EBSD+DIC/DefDAP | ❌ | Unimplemented |
⇒ method: EBSD/DefDAP | ❌ | Unimplemented |
visualise_volume_element | ||
⇒ method: vtk/damask | ✅ | visualise_volume_element/vtk |
⇒ method: Dream3D/Dream3D | ❌ | Unimplemented |
visualise_volume_element_response | ||
⇒ method: texture_pole_figure/mtex | ❌ | Unimplemented |
⇒ method: texture_odf_section/mtex | ❌ | Unimplemented |
generate_MK_model | ||
⇒ method: default/abaqus | ❌ | Unimplemented |
simulate_MK_deformation | ||
⇒ method: FE/abaqus | ❌ | Unimplemented |
find_forming_limit_curve | ||
⇒ method: strain_rate_ratio/abaqus | ❌ | Unimplemented |
visualise_orientations | ||
⇒ method: pole_figure/mtex | ✅ | visualise_orientations |
generate_phase_field_input | ||
⇒ method: from_random_voronoi/cipher | ❌ | Unimplemented |
⇒ method: from_random_voronoi_with_orientations/cipher | ❌ | Unimplemented |
⇒ method: from_volume_element/cipher | ❌ | Unimplemented |
simulate_grain_growth | ||
⇒ method: phase_field/cipher | ❌ | Unimplemented |
fit_yield_function | ||
⇒ method: least_squares/formable | ✅ | fit_yield_function |
simulate_orientations_loading | ||
⇒ method: Taylor/damask | ❌ | Unimplemented |
sample_orientations | ||
⇒ method: from_CTF_file/mtex | ❌ | Unimplemented |
⇒ method: from_CRC_file/mtex | ❌ | Unimplemented |
sample_texture | ||
⇒ method: from_ODF/mtex | - | Use sample_texture_from_ODF_mat/mtex |
⇒ method: from_model_ODF/mtex | ✅ | sample_texture_from_model_ODF/mtex |
⇒ method: from_CTF_file/mtex | ✅ | sample_texture_from_CTF_file/mtex |
⇒ method: from_CRC_file/mtex | ❌ | Pending |
⇒ method: from_random/damask | ❌ | Unimplemented |
⇒ method: from_ODF_mat/mtex | ✅ | sample_texture_from_ODF_mat/mtex |
estimate_ODF | ||
⇒ method: from_CTF_file/mtex | - | Bug in MTEX's ODF export. |
⇒ method: from_CRC_file/mtex | - | Bug in MTEX's ODF export. |
get_model_texture | ||
⇒ method: unimodal/mtex | - | Use sample_texture_from_model_ODF/mtex |
⇒ method: fibre/mtex | - | Use sample_texture_from_model_ODF/mtex |
⇒ method: random/mtex | ❌ | Pending (as sample_texture_from_random/mtex ) |
Acknowledgements
MatFlow was developed using funding from the LightForm EPSRC programme grant (EP/R001715/1)
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