DiMoGraph Gaussian Process Regression

pyiron skikit-learn Gaussian process regression

Demonstrate performing Gaussian Process Regresssion of some test data with pyiron.

EV_curve

SimStack WaNo EV_curve

This workflow for structural optimization and energy-volume curve calculation for elements using the Quantum Espresso package, a material simulation tool based on density functional theory (DFT).

DiMad Knowledge Graph Access with Python

knowledge graph sparql pandas matplotlib ipywidgets

Access and explore measurement data from the DiMad Knowledge Graph using Python.

MICRESS Benchmark of Early-Stage Growth from Liquid State (SimStack)

micress phase-field solidification early-stage growth benchmark

Benchmark simulation of early-stage growth from liquid state using MICRESS.

pyiron DAMASK tensile simulation

Workflow DAMASK Tensile simulation LAMMPS

Run a DAMASK tensile simulation in pyiron

pyiron DAMASK multiple rolling example

Workflow DAMASK Rolling simulation DSMS

Run a DAMASK multiple rolling simulation in pyiron

MICRESS Benchmark of Early-Stage Growth from Liquid State (pyiron)

micress phase-field solidification early-stage growth benchmark

Benchmark simulation of early-stage growth from liquid state using MICRESS.

Wind Turbine Rotor Blade Lifetime Extrapolation

workflow simulation fem calculix

Calculate expected remaining lifetime and damage in all parts of a wind turbine rotor blade according to manufacturing parameters and operational parameters.

KNOW-NOW

LIGGGHTS DEM

These SimStack Wanos can be used to perform a pressing simulation with the DEM solver LIGGGHTS.

pyiron LAMMPS example

workflow LAMMPS molecular dynamics

Run a lammps calculation in pyiron

Spin dynamics example

Graphite

graphite structure

Creates a POSCAR for graphite in AB stacking

DB-Generator

data base yaml

Generates a DB in a .yml file format.

SEI-Model-Active-Learning

kMC machine learning

Workflow for Solid Electrolyte Interface (SEI) model within Active Learning approach.

Electrolyte-Screening

dft battery

Electrolyte-Screening for battery materials.

PCU-MOF

MOF dft VASP

his repository provides the WaNos used in the PCU-MOF Workflow

DFT-Turbomole

dft Turbomole

The DFT-Turbomole WaNo implements a wide range of methods available within the Turbomole code

DFT-QE

dft QE

The DFT-QE WaNo implements a wide range of methods available within the QE code

Test-WaNo

test Simstack-tags

This WaNo shows the most used functionalities available within the SimStack workflow framework.

pyiron segregation energy example

workflow LAMMPS molecular dynamics

Evaluate segregation energies using empirical potentials and compare with DFT

pyiron FS energy example

workflow LAMMPS molecular dynamics

Find the empirical potential best suited for a FS study using FS energy as the benchmark

pyiron VASP example

workflow VASP density functional theory

Run a VASP calculation in pyiron

Stop

prints stop

This WaNo prints a stop message

DFT-VASP

dft VASP

The DFT-VASP WaNo implements a wide range of methods available within the VASP code

Projectile-motion

projectile motion lift air resistance

This WaNo performs a Projectiles motion simulation of a golf ball.

pyiron workflow: tensile test

workflow pyiron ontology sparql experiment tensile_test

In this workflow, an experimental dataset of a tensile test is obtained via sparql queries to a triple store. Then the elastic modulus of the sample is calculcated and the result is returned to a triple store.

pyiron workflow template

workflow template keyword1 keyword2

description of what the workflow does

pyiron-fenics workflow (demo): membrane under Gaussian load

pyiron fenics membrane deflection

The workflow uses FEniCS FEM solver to solve Poisson Equation for deflection of a circular membrane under a distributed Gaussian load

Table-Generator

table csv yml

This WaNo uses a python script to generate a table in .csv and .yml formats.

MyWaNo

SimStack WaNo template

This is a WaNo Template

PMD onboarding workshop: pyiron

pyiron workshop workflows

The pyiron workflows presented in PMD onboarding workshop, 2021-04-29

pyiron workflow: lammps-damask interface

pyiron lammps damask mechanical response

The workflow obtain macroscopica mechanical response based on atomistic mechanical properties

Morse-pot

distance diatomic molecules

This WaNo perform a plot of Morse potential for diatomic molecules

Range-It

WaNo list float int

This WaNo creates a Float or integer list in a yml file with a customized range of data.