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Preparation for v2.6 #286

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Jul 10, 2024
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Preparation for v2.6 #286

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eaffd38
Update conf.py
AntObi Jul 10, 2024
bb102d1
Update version in setup.py
AntObi Jul 10, 2024
a7ce4f5
Fix typos and links in README.md
AntObi Jul 10, 2024
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18 changes: 9 additions & 9 deletions README.md
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Expand Up @@ -68,7 +68,7 @@ List of modules
* **properties.py** A collection of tools for estimating useful properties based on composition.
* **lattice.py** Given the sites, multiplicities and possible oxidation states
at those sites, this reads from the database and generates all possible
stoichiometeries.
stoichiometries.
* **builder.py** Builds some common lattice structures, given the chemical
composition.
* **lattice_parameters.py** Estimation of lattice parameters for various lattice types using covalent/ionic radii.
Expand All @@ -82,11 +82,11 @@ Requirements
------------
The main language is Python 3 and has been tested using Python 3.9+.
Basic requirements are Numpy and Scipy.
The [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase) (ASE), [spglib](http://atztogo.github.io/spglib), and [pymatgen](www.pymatgen.org) are also required for many components.
The [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase) (ASE), [spglib](http://atztogo.github.io/spglib), and [pymatgen](https://pymatgen.org) are also required for many components.

Installation
------------
The latest stable release can be installed via pip which will automatically setup other Python packages as required:
The latest stable release can be installed via pip which will automatically set up other Python packages as required:

pip install smact

Expand All @@ -103,7 +103,7 @@ Alternatively, the very latest version can be installed using:
For developer installation SMACT can be installed from a copy of the source
repository (https://github.com/wmd-group/smact); this will be preferred if using experimental code branches.

To clone the project from Github and make a local installation:
To clone the project from GitHub and make a local installation:

git clone https://github.com/wmd-group/smact.git
cd smact
Expand Down Expand Up @@ -136,21 +136,21 @@ Testing modules should be pass/fail and wrapped into **tests/test_core.py** or a
Run the tests using `python -m pytest -v`.
(The final `-v` is optional and adds more detail to the output.)

We also use integrated testing on Github via [GitHub Actions](hhttps://github.com/features/actions).
We also use integrated testing on GitHub via [GitHub Actions](hhttps://github.com/features/actions).

References
----------

[H. Park et al,
[H. Park et al.,
"Mapping inorganic crystal chemical space" *Faraday Discuss.* (2024)](https://pubs.rsc.org/en/content/articlelanding/2024/fd/d4fd00063c)

[D. W. Davies et al,
[D. W. Davies et al.,
"SMACT: Semiconducting Materials by Analogy and Chemical Theory" *JOSS* **4**, 1361 (2019)](https://joss.theoj.org/papers/7efd2f2ad60d25bdccee3fbd3fc11448)

[D. W. Davies et al,
[D. W. Davies et al.,
"Materials discovery by chemical analogy: role of oxidation states in structure prediction" *Faraday Discuss.* **211**, 553 (2018)](https://pubs.rsc.org/en/Content/ArticleLanding/2018/FD/C8FD00032H)

[D. W. Davies et al,
[D. W. Davies et al.,
"Computational screening of all stoichiometric inorganic materials" *Chem* **1**, 617 (2016)](http://www.cell.com/chem/abstract/S2451-9294(16)30155-3)

[B. R. Pamplin, "A systematic method of deriving new semiconducting
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6 changes: 3 additions & 3 deletions docs/conf.py
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Expand Up @@ -52,17 +52,17 @@

# General information about the project.
project = "Smact"
copyright = "2016, Materials Design Group"
copyright = "2024, Materials Design Group"
author = "Materials Design Group"

# The version info for the project you're documenting, acts as replacement for
# |version| and |release|, also used in various other places throughout the
# built documents.
#
# The short X.Y version.
version = "2.5"
version = "2.6"
# The full version, including alpha/beta/rc tags.
release = "2.5.5"
release = "2.6.0"

# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
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4 changes: 2 additions & 2 deletions setup.py
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Expand Up @@ -5,10 +5,10 @@
__copyright__ = (
"Copyright Daniel W. Davies, Adam J. Jackson, Keith T. Butler (2019)"
)
__version__ = "2.5.5"
__version__ = "2.6"
__maintainer__ = "Anthony O. Onwuli"
__maintaier_email__ = "[email protected]"
__date__ = "December 7 2023"
__date__ = "July 10 2024"

import os
import unittest
Expand Down