PMD Workflow Store

DB-Generator

data base yaml

Generates a DB in a .yml file format.

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

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-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

Electrolyte-Screening

dft battery

Electrolyte-Screening for battery materials.

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

0.0.1

Graphite

graphite structure

Creates a POSCAR for graphite in AB stacking

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

0.0.1

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

Morse-pot

distance diatomic molecules

This WaNo perform a plot of Morse potential for diatomic molecules

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

0.0.2

MyWaNo

SimStack WaNo template

This is a WaNo Template

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

PMD onboarding workshop: pyiron

pyiron workshop workflows

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

Muhammad Hassani <hassani@mpie.de>

0.0.2

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

Range-It

WaNo list float int

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

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

Stop

prints stop

This WaNo prints a stop message

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

0.0.3

Table-Generator

table csv yml

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

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

0.0.3

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

Extrapolation of remaining wind turbine lifetime

workflow simulation fem calculix

Calculate expected remaining lifetime and damage in all parts of turbine according to manufactoring parameters and operational environment parameters

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

1.0.0

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

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

Muhammad Hassani <hassani@mpie.de>

0.0.3

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 segregation energy example

workflow LAMMPS molecular dynamics

Evaluate segregation energies using empirical potentials and compare with DFT

pyiron LAMMPS example

workflow LAMMPS molecular dynamics

Run a lammps calculation in pyiron

pyiron VASP example

workflow VASP density functional theory

Run a VASP calculation in pyiron

pyiron workflow: lammps-damask interface

pyiron lammps damask mechanical response

The workflow obtain macroscopica mechanical response based on atomistic mechanical properties

Liam Huber <huber@mpie.de>, Jan Janssen <janssen@mpie.de>, Muhammad Hassani <hassani@mpie.de>

0.0.4

pyiron workflow template

workflow template keyword1 keyword2

description of what the workflow does

author1 <email_address>, author2 <email_address>

0.0.1

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.

Muhammad Hassani <hassani@mpie.de>

0.0.1

PMD Workflow Store

Workflows

DB-Generator

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

DFT-QE

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

DFT-Turbomole

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

DFT-VASP

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

Electrolyte-Screening

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

Graphite

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

KNOW-NOW

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

Morse-pot

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

MyWaNo

J. Schaarschmidt

PCU-MOF

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

PMD onboarding workshop: pyiron

Muhammad Hassani <hassani@mpie.de>

Projectile-motion

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

Range-It

Celso R. C. Rego

SEI-Model-Active-Learning

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

Stop

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

Table-Generator

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

Test-WaNo

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

Extrapolation of remaining wind turbine lifetime

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

Monte Carlo Spin Dynamic with CINOLA

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

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

Muhammad Hassani <hassani@mpie.de>

pyiron FS energy example

Han Mai <h.mai@mpie.de>

pyiron segregation energy example

Han Mai <h.mai@mpie.de>

pyiron LAMMPS example

Han Mai <h.mai@mpie.de>

pyiron VASP example

Han Mai <h.mai@mpie.de>

pyiron workflow: lammps-damask interface

Liam Huber <huber@mpie.de>, Jan Janssen <janssen@mpie.de>, Muhammad Hassani <hassani@mpie.de>

pyiron workflow template

author1 <email_address>, author2 <email_address>

pyiron workflow: tensile test

Muhammad Hassani <hassani@mpie.de>