{"id":21861605,"url":"https://github.com/elcorto/pwtools","last_synced_at":"2025-10-14T06:31:07.684Z","repository":{"id":60721408,"uuid":"51149109","full_name":"elcorto/pwtools","owner":"elcorto","description":"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. 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It is almost,\nbut not quite, entirely unlike [ASE](https://wiki.fysik.dtu.dk/ase),\nwith some tools extending\n[numpy](http://www.numpy.org)/[scipy](http://www.scipy.org). It has a\nset of powerful parsers and data types for storing calculation data. See\nthe [feature\noverview](http://elcorto.github.io/pwtools/written/features.html) for\nmore.\n\nThe [dcd\ncode](https://github.com/elcorto/pwtools/blob/master/src/pwtools/dcd.py)\nis now part of [ASE](https://wiki.fysik.dtu.dk/ase)'s [dcd reader for\nCP2K files](https://gitlab.com/ase/ase/blob/master/ase/io/cp2k.py).\n[Thanks](https://gitlab.com/ase/ase/merge_requests/1109)!\n\n# Documentation\n\nHave a look at [the docs](http://elcorto.github.io/pwtools). Quick start\ninstructions can be found in [the\ntutorial](http://elcorto.github.io/pwtools/written/tutorial.html). Many\nexamples, besides the ones in the doc strings are in [the\ntests](https://github.com/elcorto/pwtools/tree/master/test).\n\n# Install\n\nSee the [install\ndocs](http://elcorto.github.io/pwtools/written/install.html).\n\n# Publications\n\n`pwtools` was used in these works:\n\n* [S. Schmerler,  J. Kortus, \"Ab initio study of AlN: Anisotropic thermal\n  expansion, phase diagram, and high-temperature rocksalt to wurtzite phase\n  transition\", PRB 89, 064109,\n  2014](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.064109)\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Felcorto%2Fpwtools","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Felcorto%2Fpwtools","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Felcorto%2Fpwtools/lists"}