elcorto / pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Date Created 2016-02-05 (8 years ago)

Commits 1,393 (last one 5 months ago)

Stargazers 64 (0 this week)

Watchers 9 (0 this week)

Forks 13

License bsd-3-clause

Ranking

RepositoryStats indexes 598,732 repositories, of these elcorto/pwtools is ranked #399,543 (33rd percentile) for total stargazers, and #226,277 for total watchers. Github reports the primary language for this repository as Python, for repositories using this language it is ranked #76,169/120,199.

elcorto/pwtools is also tagged with popular topics, for these it's ranked: python (#16,512/22396), sqlite (#667/879), molecular-dynamics (#83/121)

Other Information

elcorto/pwtools has Github issues enabled, there are 2 open issues and 7 closed issues.

There have been 3 releases, the latest one was published on 2024-07-29 (5 months ago)

Homepage URL: https://elcorto.github.io/pwtools

All Topics

ase cp2k cpmd lammps python sqlite preprocessing postprocessing parameter-sweep quantum-espresso kernel-regression molecular-dynamics polynomial-regression radial-basis-function kernel-ridge-regression multivariate-regression quasi-harmonic-approximation radial-distribution-function radial-pair-correlation-function

Star History

Github stargazers over time

Watcher History

Github watchers over time, collection started in '23

Recent Commit History

93 commits on the default branch (master) since jan '22

Yearly Commits

Commits to the default branch (master) per year

Issue History

Languages

The primary language is Python but there's also others...

updated: 2024-12-30 @ 04:59am, id: 51149109 / R_kgDOAwx5NQ