pyiron

Repositories

• pyiron

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

  python simulation ide molecular-dynamics vasp hdf5 lammps
  Python BSD-3-Clause 23 124 12 8 Updated Dec 15, 2020

• pyiron_base

  Core components of the pyiron integrated development environment (IDE) for computational materials science

  python pyiron
  Python BSD-3-Clause 4 3 1 (1 issue needs help) 4 Updated Dec 15, 2020

• pyiron.github.io

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

  jekyll pyiron
  SCSS BSD-3-Clause 0 1 0 0 Updated Dec 15, 2020

• pyiron_contrib

  User developments to extend and modify core pyiron functionality

  python pyiron
  Python BSD-3-Clause 2 3 1 5 Updated Dec 15, 2020

• docker-stacks

  Forked from muh-hassani/pyiron-docker-stack

  Ready-to-run Docker images containing pyiron applications

  docker pyiron
  Dockerfile BSD-3-Clause 2 0 0 0 Updated Dec 10, 2020

• pyiron_meltingpoint

  Forked from lfzhu-phys/Melting

  A fully automated approach to determine the melting temperature of crystalline materials

  snakemake molecular-dynamics lammps melting-simulation melting-temperature pyiron melting
  Jupyter Notebook BSD-3-Clause 4 4 0 0 Updated Dec 10, 2020

• pysqa

  Simple queue adapter for Python

  python slurm sge torque lsf moab queue-manager
  Python BSD-3-Clause 2 0 0 0 Updated Dec 4, 2020

• pyiron-installer

  pyiron installer based on conda constructor

  conda constructor pyiron
  Shell BSD-3-Clause 1 0 0 0 Updated Nov 23, 2020

• pylammpsmpi

  Parallel Lammps Python interface

  lammps openmpi mpi4py lammps-python-interface dask-distributed
  Python BSD-3-Clause 1 5 4 0 Updated Nov 23, 2020

• pyfileindex

  PyFileIndex - pythonic file system index

  python monitoring filesystem
  Python BSD-3-Clause 0 0 0 0 Updated Nov 22, 2020

• phasediagram-workshop-2020

  Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)
  Jupyter Notebook BSD-3-Clause 0 0 0 0 Updated Nov 14, 2020

• pyiron-resources

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

  config parameter pyiron
  Shell BSD-3-Clause 2 2 0 0 Updated Nov 12, 2020

• pyiron-virtual-workshop-2020

  Tutorials, exercises, and solutions for the pyiron workshop 2020 (April 15 - 17, 2020).

  pyiron jupyterbook
  Jupyter Notebook BSD-3-Clause 0 0 0 0 Updated Nov 8, 2020

• NIST-workshop-2020

  Forked from jan-janssen/pyiron-nist-workshop

  NIST: Atomistic Simulations for Industrial Needs - pyiron demonstration (August 5 - 7, 2020)
  Jupyter Notebook BSD-3-Clause 2 0 0 0 Updated Nov 6, 2020

• ADIS-workshop-2020

  Forked from srmnitc/structural_analysis_ADIS_2020

  Jupyter Notebooks from the interactive Hands-on Sessions during the ADIS Workshop 2020 (02 - 05 November 2020)
  Jupyter Notebook BSD-3-Clause 2 0 0 0 Updated Nov 5, 2020

• pyiron_experimental

  pyiron_experimental is based on pyiron_base to develop post processing workflows for experimental applications.

  pyiron
  Jupyter Notebook BSD-3-Clause 0 0 0 0 Updated Oct 20, 2020

• pyiron_jupyter_book

  New pyiron documentation based on jupyter book - work in progress

  pyiron jupyterbook
  Jupyter Notebook BSD-3-Clause 0 0 0 0 Updated Oct 15, 2020

• pyiron-galaxy-example

  Collaboration with the European Galaxy project located in Freiburg Germany.

  galaxy pyiron
  BSD-3-Clause 0 2 0 0 Updated Oct 9, 2020

• 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

  monte-carlo molecular-dynamics pyiron
  Jupyter Notebook BSD-3-Clause 0 0 0 0 Updated Sep 30, 2020

• pyiron_generalized_dipole

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

  dft dipole pyiron
  Jupyter Notebook BSD-3-Clause 0 1 0 0 Updated Sep 30, 2020