https://github.com/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.
https://github.com/elcorto/pwtools

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

Last synced: 6 days ago
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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.

• Host: GitHub
• URL: https://github.com/elcorto/pwtools
• Owner: elcorto
• License: bsd-3-clause
• Created: 2016-02-05T13:48:39.000Z (almost 9 years ago)
• Default Branch: master
• Last Pushed: 2024-07-30T22:23:43.000Z (6 months ago)
• Last Synced: 2025-01-08T16:18:55.928Z (13 days ago)
• Topics: ase, cp2k, cpmd, kernel-regression, kernel-ridge-regression, lammps, molecular-dynamics, multivariate-regression, parameter-sweep, polynomial-regression, postprocessing, preprocessing, python, quantum-espresso, quasi-harmonic-approximation, radial-basis-function, radial-distribution-function, radial-pair-correlation-function, sqlite
• Language: Python
• Homepage: https://elcorto.github.io/pwtools
• Size: 21.9 MB
• Stars: 64
• Watchers: 9
• Forks: 13
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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# About

`pwtools` is a Python package for pre- and postprocessing of atomistic

calculations, mostly targeted to [Quantum

Espresso](http://www.quantum-espresso.org), [CPMD](http://www.cpmd.org),

[CP2K](http://cp2k.org) and [LAMMPS](http://lammps.org). It is almost,

but not quite, entirely unlike [ASE](https://wiki.fysik.dtu.dk/ase),

with some tools extending

[numpy](http://www.numpy.org)/[scipy](http://www.scipy.org). It has a

set of powerful parsers and data types for storing calculation data. See

the [feature

overview](http://elcorto.github.io/pwtools/written/features.html) for

more.

The [dcd

code](https://github.com/elcorto/pwtools/blob/master/src/pwtools/dcd.py)

is now part of [ASE](https://wiki.fysik.dtu.dk/ase)'s [dcd reader for

CP2K files](https://gitlab.com/ase/ase/blob/master/ase/io/cp2k.py).

[Thanks](https://gitlab.com/ase/ase/merge_requests/1109)!

# Documentation

Have a look at [the docs](http://elcorto.github.io/pwtools). Quick start

instructions can be found in [the

tutorial](http://elcorto.github.io/pwtools/written/tutorial.html). Many

examples, besides the ones in the doc strings are in [the

tests](https://github.com/elcorto/pwtools/tree/master/test).

# Install

See the [install

docs](http://elcorto.github.io/pwtools/written/install.html).

# Publications

`pwtools` was used in these works:

* [S. Schmerler,  J. Kortus, "Ab initio study of AlN: Anisotropic thermal

  expansion, phase diagram, and high-temperature rocksalt to wurtzite phase

  transition", PRB 89, 064109,

  2014](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.064109)