Workflows

DiMad Knowledge Graph Access with Python

knowledge graph sparql pandas matplotlib ipywidgets

Lukas Koschmieder <l.koschmieder@access-technology.de>

0.1.0

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

micress phase-field solidification early-stage growth benchmark

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

0.1.2

pyiron DAMASK tensile simulation

Workflow DAMASK Tensile simulation LAMMPS

Ujjal Saikia <u.saikia@mpie.de>

v0.0.2-alpha

pyiron DAMASK multiple rolling example

Workflow DAMASK Rolling simulation DSMS

Ujjal Saikia <u.saikia@mpie.de>

v0.0.2-alpha

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

micress phase-field solidification early-stage growth benchmark

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

0.1.2

Wind Turbine Rotor Blade Lifetime Extrapolation

workflow simulation fem calculix

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

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

v.0.0.2

pyiron LAMMPS example

workflow LAMMPS molecular dynamics

Han Mai <h.mai@mpie.de>

v0.02_alpha

Monte Carlo Spin Dynamic with CINOLA

workflow CINOLA spin dynamics monte carlo

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

v0.0.1

Graphite

graphite structure

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

0.0.1

DB-Generator

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

0.0.1

SEI-Model-Active-Learning

kMC machine learning

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

0.0.1

Electrolyte-Screening

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

0.0.1

PCU-MOF

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

0.0.1

DFT-Turbomole

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

0.0.1

DFT-QE

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

0.0.5

Test-WaNo

test Simstack-tags

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

version

pyiron segregation energy example

workflow LAMMPS molecular dynamics

Han Mai <h.mai@mpie.de>

v0.01_alpha2

pyiron FS energy example

workflow LAMMPS molecular dynamics

Han Mai <h.mai@mpie.de>

v0.0.2

pyiron VASP example

workflow VASP density functional theory

Han Mai <h.mai@mpie.de>

v0.0.2

Stop

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

0.0.3

DFT-VASP

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

0.0.3

Projectile-motion

projectile motion lift air resistance

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

0.0.3

pyiron workflow: tensile test

workflow pyiron ontology sparql experiment tensile_test

Muhammad Hassani <hassani@mpie.de>

0.0.1

pyiron workflow template

workflow template keyword1 keyword2

author1 <email_address>, author2 <email_address>

0.0.1

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

pyiron fenics membrane deflection

Muhammad Hassani <hassani@mpie.de>

0.0.3

Table-Generator

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

0.0.3

MyWaNo

SimStack WaNo template

J. Schaarschmidt

v0.0.1

PMD onboarding workshop: pyiron

pyiron workshop workflows

Muhammad Hassani <hassani@mpie.de>

0.0.2

pyiron workflow: lammps-damask interface

pyiron lammps damask mechanical response

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

0.0.4

Morse-pot

distance diatomic molecules

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

0.0.2

Range-It

WaNo list float int

Celso R. C. Rego

0.0.4