mash: get guess structures of perovskites

A program for generating guess structures of ABX₃ perovskites. Inspired by SPuDS by Lufaso and Woodward, but worse - hence mash. Version 1.0 of this program has been developed by P. Kraus as part of Computational workflows for novel materials by P. Kraus, P. Raiteri and J. Gale.

Installation

mash can be installed via pip. mash requires mendeleev, which can be also installed using pip. To install, clone this repository using git and build the package via pip using the following command:

(mash-test) PS C:\Users\Kraus\Code\mash\test> python -m pip install 'mash @ git+https://github.com/PeterKraus/mash'

 [...]

Successfully built mash
Installing collected packages: [...], mendeleev, mash
Successfully installed [...] mash-1.0.post0.dev6 mendeleev-0.12.1 [...]

Usage

After the above command finished successfully, you can run mash using:

(mash-test) PS C:\Users\Kraus\Code\mash\test> mash
usage: mash.py [-h] [--otype OTYPE] [--ofile OFILE] [--debug] [--glazer GLAZER] perovskite
mash.py: error: the following arguments are required: perovskite

A help command is also available:

(mash-test) PS C:\Users\Kraus\Code\mash\test> mash -h
usage: mash [-h] [--otype OTYPE] [--ofile OFILE] [--debug] [--glazer GLAZER] perovskite

positional arguments:
  perovskite       Structural formula of the perovskite to be treated, i.e. [LaMnO3] or [LiMgF3]

optional arguments:
  -h, --help       show this help message and exit
  --otype OTYPE    Output type: [cif, xyz, cp2k, qe]
  --ofile OFILE    Output file prefix
  --debug          Switch logging from info to debug level
  --glazer GLAZER  Request a certain tilt mode: [none, a-a-a-, a+a+a+, a-b+a-]

mash asks you to provide at least one positional argument: perovskite, which is the unit formula (ABX₃) of the perovskite that you want to model (e.g. LaMnO3). Another important parameter is the --glazer switch, which determines the Glazer tilting system. By default, --glazer none is used, which means the program generates a cubic cell (1 x ABX₃). mash currently supports the following Glazer tilting systems:

• --glazer a-b+a-: a^- b⁺ a^-, generates an orthorhombic cell (4 x ABX₃)
• --glazer a-a-a-: a^- a^- a^-, generates a rhombohedral cell (6 x ABX₃)
• --glazer a+a+a+: a⁺ a⁺ a⁺, generates a cubic cell (8 x ABX₃)