From fa7c86ab077a624074b9ef012e0253ebf5a20ec1 Mon Sep 17 00:00:00 2001 From: mahe Date: Tue, 18 Feb 2020 18:05:21 -0600 Subject: [PATCH] minor change to doc, set version to 0.9 --- doc/index.rst | 2 +- doc/installation.rst | 1 + setup.py | 6 +++--- 3 files changed, 5 insertions(+), 4 deletions(-) diff --git a/doc/index.rst b/doc/index.rst index eee705c..5e53998 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -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. -------- diff --git a/doc/installation.rst b/doc/installation.rst index 8beeb40..9eb49e1 100644 --- a/doc/installation.rst +++ b/doc/installation.rst @@ -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`` diff --git a/setup.py b/setup.py index 352dfa2..6a6a087 100644 --- a/setup.py +++ b/setup.py @@ -2,9 +2,9 @@ setup( name="pyzfs", - version="dev", # set as dev for development commits - author="He Ma, Marco Govoni", - author_email="mahe@uchicago.edu, mgovoni@anl.gov", + version="0.9", # set as dev for development commits + author="He Ma, Marco Govoni, Giulia Galli", + author_email="mahe@uchicago.edu, mgovoni@anl.gov, gagalli@uchicago.edu", description="A python code to compute zero-field splitting tensors", packages=["pyzfs"], classifiers=[],