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MNT: convert README to markdown
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Thanks, pandoc!
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elcorto committed Aug 11, 2023
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34 changes: 34 additions & 0 deletions README.md
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[![image](https://zenodo.org/badge/51149109.svg)](https://zenodo.org/badge/latestdoi/51149109)

# 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).
78 changes: 0 additions & 78 deletions README.rst

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2 changes: 1 addition & 1 deletion setup.py
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here = os.path.abspath(os.path.dirname(__file__))
with open(os.path.join(here, "README.rst")) as fd:
with open(os.path.join(here, "README.md")) as fd:
long_description = fd.read()


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