pyiron/pyiron.github.io pyiron/pyiron.github.io

  • Stars
    star
    2
  • Language SCSS
  • License
    BSD 3-Clause "New...
  • Created almost 7 years ago
  • Updated 6 months ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
pyiron/pyiron.github.io
github

pyiron

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

Website for pyiron - an integrated development environment (IDE) for computational materials science.

More Repositories

1

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.
Jupyter Notebook
354
star
2

pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Python
42
star
3

pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
Python
30
star
4

pysqa

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
Python
21
star
5

pyiron_base

Core components of the pyiron integrated development environment (IDE) for computational materials science
Python
21
star
6

ironflow

Prototype of a graphical user interface for pyiron (unstable)
Python
16
star
7

executorlib

up-scale python functions for high performance computing
Python
12
star
8

pyiron_workflow

Graph-and-node based workflows
Python
11
star
9

pyiron_contrib

User developments to extend and modify core pyiron functionality
Python
8
star
10

structuretoolkit

build, analyse and visualise atomistic structures for materials science
Python
7
star
11

pyfileindex

PyFileIndex - pythonic file system index
Python
6
star
12

potentials-workshop-2021

Workshop - workflows for atomistic simulation (10-12 March 2021)
Jupyter Notebook
4
star
13

pyiron_ontology

Combining pyiron and owlready2 for ontologically guided workflow design
Python
4
star
14

conda_subprocess

Run a subprocess in a separate conda environment.
Python
4
star
15

pyiron_continuum

pyiron_continuum - additional modules for the pyiron IDE supporting continuum scale simulations and workflows
Jupyter Notebook
3
star
16

pyiron_gui

Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)
Python
3
star
17

atomistics

Interfaces for atomistic simulation codes and workflows
Jupyter Notebook
3
star
18

FAQs

General question board for pyiron users
3
star
19

potentials-workshop-2022

Jupyter Notebook
3
star
20

pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron
Jupyter Notebook
3
star
21

actions

A centralized location for our GitHub actions
Python
3
star
22

pyiron-galaxy-example

Collaboration with the European Galaxy project located in Freiburg Germany.
3
star
23

pyiron_lammps

Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.
Python
2
star
24

pyiron_developer_tutorial

This repository is made for the tutorial session on July 26-27.
Jupyter Notebook
2
star
25

phasediagram-workshop-2020

Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)
Jupyter Notebook
2
star
26

hackathon-2024

Repository for the pyiron hackathon - from the 9.-11. Sept. 2024
Python
2
star
27

pyiron-resources

Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
Shell
2
star
28

pyiron_atomistics_docs

Development repository for the updated pyiron_atomistics documentation
1
star
29

pyiron_electrochemistry

Workflows and analysis tools for computational electrochemistry using pyiron.
Python
1
star
30

pyiron_gpl

pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3
Python
1
star
31

.github

GitHub templates
1
star
32

pyiron_module_template

A template to generate a new pyiron module.
Python
1
star
33

pyiron_dpd

Automated Defect Phase Diagrams and Workflow Prototypes
Jupyter Notebook
1
star
34

pyiron_experimental

pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.
Python
1
star
35

pyiron_generalized_dipole

Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)
Jupyter Notebook
1
star
36

pyiron_md_montecarlo

This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron
Jupyter Notebook
1
star
37

workshops

Collection of pyiron workshops with repositories, websites and video recording.
1
star
38

potential_publication

Repository for workflows associated with potentials publication
Jupyter Notebook
1
star