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 3 months ago)

Stargazers 64 (0 this week)

Watchers 9 (0 this week)

Forks 12

License bsd-3-clause

Ranking

RepositoryStats indexes 584,353 repositories, of these elcorto/pwtools is ranked #392,448 (33rd percentile) for total stargazers, and #224,040 for total watchers. Github reports the primary language for this repository as Python, for repositories using this language it is ranked #74,259/116,326.

elcorto/pwtools is also tagged with popular topics, for these it's ranked: python (#16,257/22011), sqlite (#651/847), molecular-dynamics (#82/116)

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 (3 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

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Recent Commit History

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

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

updated: 2024-10-16 @ 11:43pm, id: 51149109 / R_kgDOAwx5NQ