PMD Workflow Store

Workflows

LAMMPS example (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics atomistics
Han Mai <h.mai@mpie.de>

pyiron_workflow_lammps_example-0.0.1

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Equations of state (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics equations of state atomistics
Han Mai <h.mai@mpie.de>

pyiron_workflow_equations_of_state-0.0.1

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Structure optimisation (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics structure optimisation atomistics
Han Mai <h.mai@mpie.de>

pyiron_workflow_structure_optimisation-0.0.1

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Surface energies (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics surface energy atomistics
Han Mai <h.mai@mpie.de>

pyiron_workflow_surface_energies-0.0.1

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Pure grain boundary properties (pyiron_workflow)

workflow pyiron_workflow LAMMPS molecular dynamics grain boundary atomistics
Han Mai <h.mai@mpie.de>

pyiron_workflow_grain_boundary_properties-0.0.1

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DiMoGraph Gaussian Process Regression

pyiron skikit-learn Gaussian process regression
Florian Fuchs <florian.fuchs@enas.fraunhofer.de>, Philipp Schulze <pschulze@math.tu-berlin.de>, Fabian Teichert <fabian.teichert@enas.fraunhofer.de>

v0.1.0

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EV_curve

SimStack WaNo EV_curve
J. Schaarschmidt, A. Buldin

v0.0.3

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DiMad Knowledge Graph Access with Python

knowledge graph sparql pandas matplotlib ipywidgets
Lukas Koschmieder <l.koschmieder@access-technology.de>

0.1.0

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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

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pyiron DAMASK tensile simulation

Workflow DAMASK Tensile simulation LAMMPS
Ujjal Saikia <u.saikia@mpie.de>

v0.0.2-alpha

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pyiron DAMASK multiple rolling example

Workflow DAMASK Rolling simulation DSMS
Ujjal Saikia <u.saikia@mpie.de>

v0.0.2-alpha

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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

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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

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KNOW-NOW

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

v.0.0.2

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pyiron LAMMPS example

workflow LAMMPS molecular dynamics
Han Mai <h.mai@mpie.de>

v0.02_alpha

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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

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DB-Generator

data base yaml
Celso R. C. Rego, celsorego@kit.edu

0.0.1

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SEI-Model-Active-Learning

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

0.0.1

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Electrolyte-Screening

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

0.0.1

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PCU-MOF

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

0.0.1

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DFT-Turbomole

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

0.0.1

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DFT-QE

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

0.0.5

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Test-WaNo

test Simstack-tags
Celso R. C. Rego, celsorego@kit.edu

version

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pyiron segregation energy example

workflow LAMMPS molecular dynamics
Han Mai <h.mai@mpie.de>

v0.01_alpha2

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pyiron FS energy example

workflow LAMMPS molecular dynamics
Han Mai <h.mai@mpie.de>

v0.0.2

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pyiron VASP example

workflow VASP density functional theory
Han Mai <h.mai@mpie.de>

v0.0.2

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Stop

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

0.0.3

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DFT-VASP

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

0.0.3

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Projectile-motion

projectile motion lift air resistance
Celso R. C. Rego, celsorego@kit.edu

0.0.3

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pyiron workflow: tensile test

workflow pyiron ontology sparql experiment tensile_test
Muhammad Hassani <hassani@mpie.de>

0.0.1

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pyiron workflow template

workflow template keyword1 keyword2
author1 <email_address>, author2 <email_address>

0.0.1

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

pyiron fenics membrane deflection
Muhammad Hassani <hassani@mpie.de>

0.0.3

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Table-Generator

table csv yml
Celso R. C. Rego, celsorego@kit.edu

0.0.3

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MyWaNo

SimStack WaNo template
J. Schaarschmidt

v0.0.1

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PMD onboarding workshop: pyiron

pyiron workshop workflows
Muhammad Hassani <hassani@mpie.de>

0.0.2

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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

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Morse-pot

distance diatomic molecules
Celso R. C. Rego, celsorego@kit.edu

0.0.2

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Range-It

WaNo list float int
Celso R. C. Rego

0.0.4

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