PMD Workflow Store

MICRESS Benchmark of Early-Stage Growth from Liquid State

micress phase-field solidification early-stage growth benchmark

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

Lukas Koschmieder <l.koschmieder@access-technology.de>, Janin Eiken <j.eiken@access-technology.de>

0.1.1

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.

Sebastian Schröck <sebastian.schroeck@th-deg.de>, Alexander Seidel <alexander.seidel@tum.de>, Marc Luger <marc.luger@th-deg.de>

1.0.2

KNOW-NOW

LIGGGHTS DEM

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

Celso R. C. Rego <celsorego@kit.edu>, Björn Mieller <bjoern.mieller@bam.de>

v.0.0.2

pyiron LAMMPS example

workflow LAMMPS molecular dynamics

Run a lammps calculation in pyiron

Monte Carlo Spin Dynamic with CINOLA

workflow CINOLA spin dynamics monte carlo

Spin dynamics example

Simon Bekemeier <simon.bekemeier@hsbi.de>, Schröder, Christian <christian.schroeder@hsbi.de>

v0.0.1

Graphite

graphite structure

Creates a POSCAR for graphite in AB stacking

Celso R. C. Rego, celsorego@kit.edu

0.0.1

DB-Generator

data base yaml

Generates a DB in a .yml file format.

Celso R. C. Rego, celsorego@kit.edu

0.0.1

SEI-Model-Active-Learning

kMC machine learning

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

Mohammad Soleymanibrojeni, mohammad.soleymanibrojeni@kit.edu, Celso R. C. Rego, celsorego@kit.edu

0.0.1

Electrolyte-Screening

dft battery

Electrolyte-Screening for battery materials.

Celso R. C. Rego, celsorego@kit.edu

0.0.1

PCU-MOF

MOF dft VASP

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

Mersad Mostaghimi, mersad.mostaghimi@kit.edu, Mariana Kozlowska, mariana.kozlowska@kit.edu, Celso R. C. Rego, celsorego@kit.edu

0.0.1

DFT-Turbomole

dft Turbomole

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

Tobias Schlöder, tobias.schloeder@kit.edu, Celso R. C. Rego, celsorego@kit.edu

0.0.1

DFT-QE

dft QE

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

Celso R. C. Rego, celsorego@kit.edu

0.0.5

Test-WaNo

test Simstack-tags

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

Celso R. C. Rego, celsorego@kit.edu

version

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

Celso R. C. Rego, celsorego@kit.edu

0.0.3

DFT-VASP

dft VASP

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

Celso R. C. Rego, celsorego@kit.edu

0.0.3

Projectile-motion

projectile motion lift air resistance

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

Celso R. C. Rego, celsorego@kit.edu

0.0.3

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.