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minor change to doc, set version to 0.9
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hema-ted committed Feb 19, 2020
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2 changes: 1 addition & 1 deletion doc/index.rst
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Expand Up @@ -8,7 +8,7 @@ Welcome to PyZFS's documentation!

**PyZFS** is an MPI-parallelized Python code for the first-principles calculation of the spin-spin zero-field-splitting (ZFS) tensor based on wavefunctions obtained from density functional theory (DFT) calculations.

**PyZFS** can work with wavefunctions generated by various plane-wave pseudopotential DFT codes including [**Quantum Espresso**](https://www.quantum-espresso.org/) and [**Qbox**](http://qboxcode.org/). **PyZFS** also supports the standard cube file format. **PyZFS** computes the spin-spin ZFS tensor from normalized pseudo-wavefunctions without projected-augmented-wave type corrections and is designed to be scalable to large calculations. For instance, **PyZFS** has been applied to study spin-defects in semiconductors using supercells containing thousands of valence electrons.
**PyZFS** can work with wavefunctions generated by various plane-wave pseudopotential DFT codes including **Quantum Espresso**(https://www.quantum-espresso.org/) and **Qbox**(http://qboxcode.org/). **PyZFS** also supports the standard cube file format. **PyZFS** computes the spin-spin ZFS tensor from normalized pseudo-wavefunctions without projected-augmented-wave type corrections and is designed to be scalable to large calculations. For instance, **PyZFS** has been applied to study spin-defects in semiconductors using supercells containing thousands of valence electrons.

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1 change: 1 addition & 0 deletions doc/installation.rst
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Expand Up @@ -29,6 +29,7 @@ To install **PyZFS** in editable mode
$ pip install -e .
**PyZFS** is designed to be compatible with both Python 2 and Python 3, and depends on the following packages:

- ``numpy``
- ``scipy``
- ``mpi4py``
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6 changes: 3 additions & 3 deletions setup.py
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Expand Up @@ -2,9 +2,9 @@

setup(
name="pyzfs",
version="dev", # set as dev for development commits
author="He Ma, Marco Govoni",
author_email="[email protected], [email protected]",
version="0.9", # set as dev for development commits
author="He Ma, Marco Govoni, Giulia Galli",
author_email="[email protected], [email protected], [email protected]",
description="A python code to compute zero-field splitting tensors",
packages=["pyzfs"],
classifiers=[],
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