Workflows

DB-Generator

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

0.0.1

DFT-QE

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

0.0.5

DFT-Turbomole

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

0.0.1

DFT-VASP

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

0.0.3

Electrolyte-Screening

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

0.0.1

Graphite

graphite structure

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

0.0.1

Morse-pot

distance diatomic molecules

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

0.0.2

MyWaNo

SimStack WaNo template

J. Schaarschmidt

v0.0.1

PCU-MOF

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

0.0.1

PMD onboarding workshop: pyiron

pyiron workshop workflows

Muhammad Hassani <hassani@mpie.de>

0.0.2

Plot-Figures

figure subplot csv yml

Celso R. C. Rego

0.0.3

Projectile-motion

projectile motion lift air resistance

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

0.0.3

Range-It

WaNo list float int

Celso R. C. Rego

0.0.4

SEI-Model-Active-Learning

kMC machine learning

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

0.0.1

Stop

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

0.0.3

Table-Generator

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

0.0.3

Test-WaNo

test Simstack-tags

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

version

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

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

pyiron fenics membrane deflection

Muhammad Hassani <hassani@mpie.de>

0.0.3

pyiron FS energy example

workflow LAMMPS molecular dynamics

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

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

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

author1 <email_address>, author2 <email_address>

0.0.1

pyiron workflow: tensile test

workflow pyiron ontology sparql experiment tensile_test

Muhammad Hassani <hassani@mpie.de>

0.0.1