DB-Generator

data base yaml

Generates a DB in a .yml file format.

DFT-QE

dft QE

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

DFT-Turbomole

dft Turbomole

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

DFT-VASP

dft VASP

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

Electrolyte-Screening

dft battery

Electrolyte-Screening for battery materials.

Graphite

graphite structure

Creates a POSCAR for graphite in AB stacking

Morse-pot

distance diatomic molecules

This WaNo perform a plot of Morse potential for diatomic molecules

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

PMD onboarding workshop: pyiron

pyiron workshop workflows

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

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

Projectile-motion

projectile motion lift air resistance

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

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.

Stop

prints stop

This WaNo prints a stop message

Table-Generator

table csv yml

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

Test-WaNo

test Simstack-tags

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

Spin dynamics example

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

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

pyiron workflow template

workflow template keyword1 keyword2

description of what the workflow does

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.