Matflow: An API for fully reproducible computational material science workflows

This page is intended to be the new place for all information on installing and reconfiguring matflow installations. For instructions on how to write your own workflow, see Gerards repository here

Installing Python virtual environments

Installing matflow-damask

Steps Ive done to install matflow-new with damask functionality on my CSF space:

Download this folder: matflow-new.zip

Create an environment of python=3.10 using conda conda create -n damask-venv python=3.10

activate environment conda activate damask-env

install requirements pip install -r requirements.txt

Test matflow CLI works by just typing matflow in command line and pressing enter.

install damask and damask-parse pip install damask==3.0.0a7.post0 pip install damask-parse==0.2.30 (NEED to be seperate commands because pip raises error if you try to do these together since 3.0.0a7.post0 isn’t considered >3.0.0 )!

Download config files .matflow-new/ and put this dir in home (~/).

Ensure .matflow-new/config.yaml file l12 is /mnt/iusers01/jf01/<username>/.matflow-new/envs_CSF3.yaml replace <username> with yours (mine is y15576gb) ex. /mnt/iusers01/jf01/y15576gb/.matflow-new/envs_CSF3.yaml

Point all setup: variables in .matflow-new/envs_CSF3.yaml to your newly created environment. (For example see how envs_CSF3.yaml given here all have conda activate damask-env .

Navigate to scratch and test by running lightest demo workflow matflow demo-workflow go tension_DAMASK_Al.

ABOVE ALL CHECK damask==3.0.0a7.post0 and damask-parse==0.2.30 with pip list !!!

Installing matflow-MTEX

Workflow examples

Development examples

FAQ

Q. Why is this page here?

A. Becuase Guy Bowker says so.