PMD Workflow Store

Workflows

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

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

J. Schaarschmidt

v0.0.1

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

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

Plot-Figures

figure subplot csv yml
...

This WaNo will make a plot of the inquired data. It allows us to switch between Same-graph and Subplot modes

Celso R. C. Rego

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

Range-It

WaNo list float int
...

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

Celso R. C. Rego

0.0.4

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

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

Han Mai <h.mai@mpie.de>

v0.0.2

pyiron_grain_boundary_energies

v0.0.1_alpha

pyiron segregation energy energy example

workflow LAMMPS molecular dynamics
...

Evaluate segregation energies using empirical potentials and compare with DFT

Han Mai <h.mai@mpie.de>

v0.01_alpha1

pyiron_lammps_example

v0.01_alpha

pyiron_vasp_example

v0.0.1

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