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update CHANGES.md README.md and index.rst
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lbluque committed Sep 3, 2022
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13 changes: 13 additions & 0 deletions CHANGES.md
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Expand Up @@ -12,6 +12,19 @@ Use this section to keep track of changes in the works.
### Removed
### Deprecated

# [v0.0.6](https://github.com/CederGroupHub/smol/releases/tag/v0.0.6) (2022-09-02)
:warning: This version introduced updates that change the order in which orbits are
sorted in a ClusterSubspace. This means that the order correlation functions appear
a correlation vector will be different when generating ClusterSubspaces compared to
previous versions.
### Changed
* Include number of corr functions when sorting orbits. #256 @lbluque
* Use max distance of centroid to sites in unit cell in cluster search. #256 @lbluque
### Fixed
* Fixed search of clusters by correctly using centroid of unit cell. #255 @kamronald
### Removed
* Removed CanonicalEnsemble and SemigrandEnsemble. #257 @lbluque

# [v0.0.5](https://github.com/CederGroupHub/smol/releases/tag/v0.0.5) (2022-08-10)
### Added
* Data centering example notebook. #238 @kamronald
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8 changes: 4 additions & 4 deletions README.md
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Expand Up @@ -10,7 +10,7 @@ Statistical Mechanics on Lattices
![python versions](https://img.shields.io/pypi/pyversions/smol)
[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/CederGroupHub/smol/HEAD?labpath=docs%2Fsrc%2Fnotebooks%2Findex.ipynb)

*Lighthweight but caffeinated Python implementation of computational methods
*Lightweight but caffeinated Python implementation of computational methods
for statistical mechanical calculations of configurational states in
crystalline material systems.*

Expand All @@ -22,9 +22,7 @@ material systems based on the *cluster expansion* method from alloy theory and
related methods. Although **smol** is intentionally lightweight---in terms of
dependencies and built-in functionality---it has a modular design that closely
follows underlying mathematical formalism and provides useful abstractions to
easily extend existing methods or implement and test new ones. Finally,
although initially conceived for method development, **smol** can (and is being)
used in production for materials science research applications.
easily extend existing methods or implement and test new ones.


Functionality
Expand Down Expand Up @@ -77,13 +75,15 @@ You can also simply use the *environment.yml* file in the repository to install
conda env create -f environment.yml
source activate smol-env


Usage
-----
Refer to the [documentation](https://cedergrouphub.github.io/smol/) for details on using
**smol**. Going through the [example notebooks](https://github.com/CederGroupHub/smol/tree/main/docs/src/notebooks)
will also help you get started. You can run the example notebooks interactively in
[binder](https://mybinder.org/v2/gh/CederGroupHub/smol/HEAD?labpath=docs%2Fsrc%2Fnotebooks%2Findex.ipynb).


Contributing
------------
We welcome all your contributions with open arms! Please fork and pull request any contributions.
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6 changes: 2 additions & 4 deletions docs/src/index.rst
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Statistical Mechanics on Lattices
=================================

*Lighthweight but caffeinated Python implementation of computational methods
*Lightweight but caffeinated Python implementation of computational methods
for statistical mechanical calculations of configurational states in
crystalline material systems.*

Expand Down Expand Up @@ -43,9 +43,7 @@ material systems based on the *cluster expansion* method from alloy theory and
related methods. Although **smol** is intentionally lightweight---in terms of
dependencies and built-in functionality---it has a modular design that closely
follows underlying mathematical formalism and provides useful abstractions to
easily extend existing methods or implement and test new ones. Finally,
although initially conceived for method development, **smol** can (and is being)
used in production for materials science reasearch applications.
easily extend existing methods or implement and test new ones.

Functionality
=============
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