diff --git a/README.md b/README.md index b2099fd..793a36d 100644 --- a/README.md +++ b/README.md @@ -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. @@ -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 @@ -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 @@ -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 diff --git a/docs/conf.py b/docs/conf.py index 1de0dd6..e65a0e3 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -52,7 +52,7 @@ # 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 @@ -60,9 +60,9 @@ # 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. diff --git a/setup.py b/setup.py index a016fa6..36ca0a7 100644 --- a/setup.py +++ b/setup.py @@ -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__ = "anthony.onwuli16@imperial.ac.uk" -__date__ = "December 7 2023" +__date__ = "July 10 2024" import os import unittest