This code has been superseded by a new version that can be found here: https://github.com/hpcflow/matflow-new.

MatFlow

MatFlow is a framework for running reproducible workflows in materials science developed in the EPSRC programme grant LightForm, a research programme on light alloy formability. It is a python program that interacts with software (open-source and proprietary) used in materials science via extensions (see supported extensions below). It is particularly suited for hybrid workflows (involving experimental data and computational work), like for example HPC model calibration. Outputs,together with details of the worflow are automatically stored in an open source file format for post-processing, which Matflow can automatically upload to data repositories like Zenodo.

See this repository for information regarding a MatFlow installation.

Extensions

MatFlow uses extension packages to interact with arbitrary software. Here is a list of current MatFlow extensions.

Released/in-progress extensions

| Software | Description | Status | Version | | ------ | ------------- | ------- | ------- | | DAMASK | Düsseldorf Advanced Material Simulation Kit (crystal plasticity) | Released | | | MTEX | Matlab toolbox for analyzing and modeling crystallographic textures | Released | | | formable | Formability analyses in Python | Released | | | DefDAP | A python library for correlating EBSD and HRDIC data. | Released | | | Abaqus | Finite element analysis | In-progress | | | Neper | Polycrystal generation and meshing | Released/In-progress | |

Example inputs/outputs

| Label | Attributes | Output from tasks | Input to tasks | | ----------------------- | ------------------------------------------------------------ | ----------------------------------------- | ------------------------------------------------------------ | | ODF | crystalsymmetry
specimentsymmetry
eulerangles
euleranglelabels
weights
orientationcoordinatesystem | getmodeltexture
estimateODF
| sampletexture | | microstructureseeds | position
orientations
gridsize
phaselabel | generatemicrostructureseeds | generatevolumeelement | | orientations | eulerangles
euleranglelabels
orientationcoordinatesystem | sampletexture | generatevolumeelement | | volumeelement | grid
size
origin
orientations
grainorientationidx
grainphaselabelidx
phaselabels
voxelgrainidx
voxelhomogenizationidx | generatevolumeelement | visualisevolumeelement
simulatevolumeelementloading | | loadcase | totaltime
numincrements
defgradaim
defgradrate
stress
rotation | generateloadcase | simulatevolumeelementloading | | volumeelementresponse | ... | simulatevolumeelement_loading | |

Specifying default run options

Default run options (i.e. options passed to the scheduler) can be specified in a few ways. Firstly, within the workflow file, run_options specified at the top-level will be used for any tasks that do not have a run_options specified. If a task does have a run_options key specified, the global run_options will not be used at all for that task.

Additionally, you can specify default run options in the MatFlow configuration file (config.yml, by default generated in ~/.matflow) with the options default_run_options and default_sticky_run_options. The "sticky" defaults are merged with any run options specified in the workflow file (with workflow-specified options taking precedence), whereas the "non-sticky" defaults are only used if no run options are supplied for a task. If no run options are supplied for a task, then both the "sticky" and "non-sticky" defaults will be used (with the "non-sticky" defaults taking precedence over the "sticky" defaults). Similar keys exist for task preparation and processing run options: default_preparation_run_options, default_sticky_preparation_run_options and default_processing_run_options, default_sticky_processing_run_options.