How-to guides

Each page here answers one question and assumes you have MatMelt working. If you are still setting up, start with Getting started; if you want to be walked through a whole workflow, use the tutorials.

• Check that a machine can do the work
• Diagnose a failed material
• Stop a run and continue it later
• Get the results out
• Run a stage on another machine
• Watch a run live
• Look at a structure
• Add the DFTB+ calculate stage
• Update MatMelt

Guide	Use it when
Check that a machine can do the work	Before a long run, or when something will not start
Diagnose a failed material	Materials are FAILED and you need to know whether that is your fault or the science
Stop a run and continue it later	You want to pause, interrupt, or continue a run without losing work
Get the results out	You need the finished records out of MatMelt and into your own analysis
Run a stage on another machine	One stage should run on a bigger machine
Watch a run live	A run is going and you want to see what it is doing
Look at a structure	You want to look at a crystal, not a number
Add the DFTB+ calculate stage	You want DFTB+ fidelity through your own AiiDA
Update MatMelt	A new version is out

The outputs on these pages were captured from real runs while writing them, on a two-element [Na, Cl] workspace small enough to reproduce in a couple of minutes. Only absolute paths have been shortened.

Two pages need hardware that cannot be reproduced while writing — a second machine, and a working DFTB+ installation behind AiiDA. Run a stage on another machine and Add the DFTB+ calculate stage draw their end-to-end results from recorded runs and say so where it matters; the doctor output on both is live.