https://github.com/hpcflow/matflow
Computational materials science workflow management in Python
https://github.com/hpcflow/matflow
materials-science workflow workflow-management workflow-orchestration
Last synced: 2 months ago
JSON representation
Computational materials science workflow management in Python
- Host: GitHub
- URL: https://github.com/hpcflow/matflow
- Owner: hpcflow
- License: mpl-2.0
- Created: 2022-03-03T16:21:27.000Z (over 4 years ago)
- Default Branch: develop
- Last Pushed: 2026-04-01T09:40:43.000Z (2 months ago)
- Last Synced: 2026-04-01T11:38:59.900Z (2 months ago)
- Topics: materials-science, workflow, workflow-management, workflow-orchestration
- Language: Python
- Homepage: https://docs.matflow.io
- Size: 78.9 MB
- Stars: 13
- Watchers: 4
- Forks: 7
- Open Issues: 64
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG-dev.md
- License: LICENSE
- Citation: CITATION.cff
- Codeowners: .github/CODEOWNERS
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README
# MatFlow
 
**Design, run, and share computational materials science workflows**
Documentation: [https://docs.matflow.io/](https://docs.matflow.io/)
## Feature parity with the [old code (LightForm-group/matflow)](https://github.com/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| - | Will not be reimplemented (e.g. superseded by another) |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](https://github.com/LightForm-group/UoM-CSF-matflow/blob/master/workflows/tension_DAMASK_Al.yml) | ✅ | Available as a [demo workflow](https://docs.matflow.io/stable/reference/workflows.html#tension-damask-al) (tension_DAMASK_Al) |
| [tension_DAMASK_Mg](https://github.com/LightForm-group/UoM-CSF-matflow/blob/master/workflows/tension_DAMASK_Mg.yml) | ✅ | Available as a [demo workflow](https://docs.matflow.io/stable/reference/workflows.html#tension-damask-mg) (tension_DAMASK_Mg) |
| [single_crystal_parameter_fitting](https://github.com/LightForm-group/UoM-CSF-matflow/blob/master/workflows/single_crystal_parameter_fitting.yml) | ✅ | Available as a [demo workflow](https://docs.matflow.io/stable/reference/workflows.html#fit-single-crystal-parameters) (fit_single_crystal_parameters) |
| [Dream3D_RVE_simulation](https://github.com/LightForm-group/UoM-CSF-matflow/blob/master/workflows/Dream3D_RVE_simulation.yml) | ❌ | Requires `generate_volume_element/from_statistics/Dream3D` |
| [fit_yield_function](https://github.com/LightForm-group/UoM-CSF-matflow/blob/master/workflows/fit_yield_function.yml) | ✅ | Available as as a [demo workflow](https://docs.matflow.io/stable/reference/workflows.html#fit-yield-funcs) |
### Task schemas
| Task | Status | Notes |
| ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ------ | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ |
| **generate_microstructure_seeds** | | |
| ⇒ method: [random/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L363) | ✅ | [generate_microstructure_seeds](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#generate-microstructure-seeds) / [MicrostructureSeeds](https://docs.matflow.io/stable/reference/template_components/parameters.html#microstructure-seeds) |
| **generate_volume_element** | | |
| ⇒ method: [single_voxel_grains/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L452) | ❌ | Unimplemented |
| ⇒ method: [particle_RVE/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L477) | ❌ | Unimplemented |
| ⇒ method: [dual_phase_ti_alpha_colony](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L486) | ❌ | Unimplemented |
| ⇒ method: [from_damask_input_files](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L495) | ✅/❌ | Demo workflow: [damask-input-files](https://docs.matflow.io/stable/reference/workflows.html#damask-input-files); orientations not yet accepted |
| ⇒ method: [from_dream3d_pipeline](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L505) | ❌ | Unimplemented |
| ⇒ method: [extrusion](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L511) | ✅ | [`generate_volume_element/extrusion`](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#generate-volume-element-extrusion) |
| ⇒ method: [from_statistics/Dream3D](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L525) | ✅/❌ | `generate_volume_element/from_statistics` - Not yet tested with `orientations` input |
| ⇒ method: [from_statistics_dual_phase_orientations/Dream3D](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L568) | ❌ | Unimplemented |
| ⇒ method: [random_voronoi/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L624) | ✅ | [generate_volume_element/from_voronoi](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#generate-volume-element) |
| ⇒ method: [random_voronoi/neper](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L647) | ❌ | Unimplemented |
| ⇒ method: [random_voronoi_from_orientations](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L686) | ✅ | Use [generate_volume_element/from_voronoi](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#generate-volume-element) |
| ⇒ method: [random_voronoi_from_dual_phase_orientations](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L716) | ❌ | Unimplemented |
| **modify_volume_element** | | |
| ⇒ method: [add_buffer_zones/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L760) | ✅ | [modify_VE/add_buffer_zones](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#modify-ve-add-buffer-zones) |
| ⇒ method: [new_orientations/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L770) | ❌ | Unimplemented |
| ⇒ method: [geometry](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L775) | ❌ | Unimplemented |
| ⇒ method: [spread_orientations/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L780) | ❌ | Unimplemented |
| ⇒ method: [grid_size/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L786) | ✅ | [modify_VE/grid_size](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#modify-ve-grid-size) |
| **generate_load_case** | | |
| ⇒ method: [mixed/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L912) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [cyclic_uniaxial/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L933) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [uniaxial/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L966) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [biaxial/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L999) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [plane_strain/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1034) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [planar_2D/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1076) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [random_2D/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1111) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| ⇒ method: [random_3D/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1146) | ✅ | [define_load_case](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#define-load-case) / [LoadCase](https://docs.matflow.io/stable/reference/template_components/parameters.html#load-case) |
| **get_tensile_test** | | |
| ⇒ method: [from_CSV/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1385) | ✅ | [read_tensile_test](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#read-tensile-test) |
| **simulate_volume_element_loading** | | |
| ⇒ method: [simulate_volume_element_loading](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1243) | ✅ | [simulate_VE_loading](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#simulate-ve-loading) |
| **optimise_single_crystal_parameters** | | |
| ⇒ method: [levenberg_marquardt/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1447) | ✅ | [fit_single_crystal_parameters](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#fit-single-crystal-parameters) |
| **load_microstructure** | | |
| ⇒ method: [EBSD+DIC/DefDAP](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L407) | ✅ | [load_microstructure/EBSD](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#load-microstructure-ebsd) |
| ⇒ method: [EBSD/DefDAP](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L432) | ✅ | [load_microstructure/EBSD_DIC](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#load-microstructure-ebsd-dic) |
| **visualise_volume_element** | | |
| ⇒ method: [vtk/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L800) | ✅ | [visualise_VE/vtk](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#visualise-VE-VTK) |
| ⇒ method: [Dream3D/Dream3D](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L805) | ❌ | Unimplemented |
| **visualise_volume_element_response** | | |
| ⇒ method: [texture_pole_figure/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L845) | ❌ | Unimplemented |
| ⇒ method: [texture_odf_section/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L886) | ❌ | Unimplemented |
| **generate_MK_model** | | |
| ⇒ method: [default/abaqus](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1507) | ❌ | Unimplemented |
| **simulate_MK_deformation** | | |
| ⇒ method: [FE/abaqus](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1515) | ❌ | Unimplemented |
| **find_forming_limit_curve** | | |
| ⇒ method: [strain_rate_ratio/abaqus](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1568) | ❌ | Unimplemented |
| **visualise_orientations** | | |
| ⇒ method: [pole_figure/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1594) | ✅ | [visualise_orientations](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#visualise-orientations) |
| **generate_phase_field_input** | | |
| ⇒ method: [from_random_voronoi/cipher](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1619) | ❌ | Unimplemented |
| ⇒ method: [from_random_voronoi_with_orientations/cipher](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1659) | ❌ | Unimplemented |
| ⇒ method: [from_volume_element/cipher](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1704) | ❌ | Unimplemented |
| **simulate_grain_growth** | | |
| ⇒ method: [phase_field/cipher](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1751) | ❌ | Unimplemented |
| **fit_yield_function** | | |
| ⇒ method: [least_squares/formable](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1350) | ✅ | [fit_yield_function](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#fit-yield-function) |
| **simulate_orientations_loading** | | |
| ⇒ method: [Taylor/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L1202) | ❌ | Unimplemented |
| **sample_orientations** | | |
| ⇒ method: [from_CTF_file/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L298) | ✅ | [sample_orientations_from_ctf_file/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#sample-orientations-from-ctf-file-mtex) |
| ⇒ method: [from_CRC_file/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L331) | ✅ | [sample_orientations_from_crc_file/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#sample-orientations-from-crc-file-mtex) |
| **sample_texture** | | |
| ⇒ method: [from_ODF/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L127) | - | Use [sample_texture_from_ODF_mat/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#id1) |
| ⇒ method: [from_model_ODF/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L157) | ✅ | [sample_texture_from_model_ODF/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#id2) |
| ⇒ method: [from_CTF_file/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L187) | ✅ | [sample_texture_from_CTF_file/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#sample-texture-from-ctf-file-mtex) |
| ⇒ method: [from_CRC_file/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L220) | ✅ | [sample_texture_from_CRC_file/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#sample-texture-from-crc-file-mtex) |
| ⇒ method: [from_random/damask](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L244) | ❌ | Unimplemented |
| ⇒ method: [from_ODF_mat/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L262) | ✅ | [sample_texture_from_ODF_mat/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#id1) |
| **estimate_ODF** | | |
| ⇒ method: [from_CTF_file/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L81) | - | Bug in MTEX's ODF export. |
| ⇒ method: [from_CRC_file/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L101) | - | Bug in MTEX's ODF export. |
| **get_model_texture** | | |
| ⇒ method: [unimodal/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L14) | - | Use [sample_texture_from_model_ODF/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#id2) |
| ⇒ method: [fibre/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L35) | - | Use [sample_texture_from_model_ODF/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#id2) |
| ⇒ method: [random/mtex](https://github.com/LightForm-group/UoM-CSF-matflow/blob/569fa7bdc7006d04bd6ed2d4e4b6a114df23492e/task_schemas.yml#L54) | ✅ | [sample_texture_random/mtex](https://docs.matflow.io/stable/reference/template_components/task_schemas.html#sample-texture-random-mtex) |
## Acknowledgements
MatFlow development is funded by [UKAEA](https://www.gov.uk/government/organisations/uk-atomic-energy-authority), and was initially developed using funding from the [LightForm](https://lightform.org.uk/) EPSRC programme grant ([EP/R001715/1](https://gow.epsrc.ukri.org/NGBOViewGrant.aspx?GrantRef=EP/R001715/1)).
