https://github.com/ltalirz/asetk

Toolkit using the Atomistic Simulation Environment (ASE)
https://github.com/ltalirz/asetk

atomistic-simulations cp2k cube

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Toolkit using the Atomistic Simulation Environment (ASE)

• Host: GitHub
• URL: https://github.com/ltalirz/asetk
• Owner: ltalirz
• License: mit
• Created: 2013-12-13T23:12:02.000Z (almost 11 years ago)
• Default Branch: master
• Last Pushed: 2020-05-07T07:35:10.000Z (over 4 years ago)
• Last Synced: 2023-03-12T07:06:53.621Z (over 1 year ago)
• Topics: atomistic-simulations, cp2k, cube
• Language: Python
• Homepage:
• Size: 191 KB
• Stars: 15
• Watchers: 6
• Forks: 9
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
[![Build Status](https://travis-ci.org/ltalirz/asetk.svg?branch=master)](https://travis-ci.org/ltalirz/asetk)

[![DOI](https://zenodo.org/badge/15176282.svg)](https://zenodo.org/badge/latestdoi/15176282)

asetk

=====

Toolkit for working with atomic and electronic structure data,

built on top of the Atomistic Simulation Environment (ASE) for

atomic structures.

Formats supported:

 * CP2K: STM simulation, STS simulation, wave function extrapolation,

   reading of energy levels from CP2K output, .MOLog and .pdos files

 * IGOR Pro: Reading and writing of .itx files

 * Quantum ESPRESSO: Reading of some aspects from data.xml,

      convert intermediate format to .cube

 * Yambo: Reading of ndb.QP, yambo output and o.qp files

 * BerkeleyGW: Reading parts of eps0mat.h5

 * Gaussian Cube Format: Reading, writing, slicing, averaging, rolling, plotting

See the `scripts/` subdirectory for all stand-alone command line scripts

(and run `.py -h` to find out what it does).

Installation instructions

-------------------------

```bash

git clone https://github.com/ltalirz/asetk

pip install -e asetk

```

License information

-------------------

The toolkit is released under the MIT license.

Note that ASE is released under the GNU Lesser General Public License (LGPL).

If your scientific publication has benefited from the use of asetk,

please consider an acknowledgement through the following citation

*Talirz, L. et al. asetk v0.3.1 (2018). [![DOI](https://zenodo.org/badge/15176282.svg)](https://zenodo.org/badge/latestdoi/15176282)*

Contact information

-------------------

Contact [[email protected]](mailto:[email protected]) for any

questions.