ASE Examples

Tests:

All examples:

Introduction

A series of tutorials with documentation, to demonstrate different applications of ASE, mainly using the EMT code or GPAW:

Example interfaces to a wide range of codes, still most examples just discuss how to calculate energies.

Name		Name	Last commit message	Last commit date
Latest commit History 36 Commits
binder		binder
resources		resources
.ci_exclude_notebooks		.ci_exclude_notebooks
.travis.yml		.travis.yml
01atomization.ipynb		01atomization.ipynb
02eos.ipynb		02eos.ipynb
03lattice_constant.ipynb		03lattice_constant.ipynb
04diffusion.ipynb		04diffusion.ipynb
05surface.ipynb		05surface.ipynb
06minimahopping.ipynb		06minimahopping.ipynb
07gaoptimize.ipynb		07gaoptimize.ipynb
08gafccalloys.ipynb		08gafccalloys.ipynb
09dissociation.ipynb		09dissociation.ipynb
10tipnpequil.ipynb		10tipnpequil.ipynb
11acnequil.ipynb		11acnequil.ipynb
12wannier.ipynb		12wannier.ipynb
20cp2k.ipynb		20cp2k.ipynb
21gpawenergy.ipynb		21gpawenergy.ipynb
22gpawbandstructure.ipynb		22gpawbandstructure.ipynb
23lammps.ipynb		23lammps.ipynb
24openkim.ipynb		24openkim.ipynb
25quantumespresso.ipynb		25quantumespresso.ipynb
26siesta.ipynb		26siesta.ipynb
README.md		README.md