Ab Initio Restructuring Tool Enabling Modelling of Interface Structures

by Ned Thaddeus Taylor and Steven Paul Hepplestone, The ARTEMIS Research Group (Hepplestone Research Group)

New Repository Location

This repository has been migrated from the University of Exeter GitLab to GitHub to facilitate community interaction and support. The latest version, updates, and collaboration now take place on this GitHub repository.

GitLab Repository (Archived): https://git.exeter.ac.uk/hepplestone/artemis

Why the Migration?

It was decided that this project should be migrated to allow for better community support (i.e. allowing community users to raise issues). All information has been ported over where possible.

ARTEMIS is a software package for the generation and modelling of interfaces between materials.

ARTEMIS is distributed with the following directories:

docs/ Documentation
src/ Source code
tools/ Extra shell script tools
examples/ Example ARTEMIS files

After ARTEMIS is compiled, the following directories may also exist:

bin/ Contains binary executables
obj/ Contains object (built/indermetiate) files, which are compiled binary files that haven't been linked yet

For further information please see the User manual (docs/manual.pdf)

Setup

Run the following command in the directory containing the Makefile:
make

This should create a bin directory, in which the executable
'artemis' can be found. This directory should be found in the DARTEMIS directory.

How-to

ARTEMIS mainly works off of an input file, but can also perform some actions via flags.

To get an example input file, run the following command:
artemis -d example.in

This will generate the file 'example.in', with the structure of the ARTEMIS input file.

To get descriptions of the tags within the input file, run either command:
artemis --help [TAGNAME]
artemis --search

Further documentation on the workings of ARTEMIS can be found in the docs/ directory or on the wiki (linked below)

Websites

Webpage: http:/www.artemis-materials.co.uk/
Wiki: http://www.artemis-materials.co.uk/HRG

Contact

Please log issues, bug-reports, and feature requests on the issue tracker for this repository: https://github.com/ExeQuantCode/ARTEMIS/issues

For any serious or private concerns, please use the following email address: support@artemis-materials.co.uk

Developers

-Ned Thaddues Taylor
-Francis Huw Davies
-Isiah Edward Mikel Rudkin
-Steven Paul Hepplestone

Contributers

-Conor Jason Price
-Tsz Hin Chan
-Joe Pitfield
-Edward Allery Baker
-Shane Graham Davies

Advisors

-Elizabeth L. Martin

License

This work is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0) License.
https://creativecommons.org/licenses/by-nc/3.0/

Source file descriptions

src/main.f90 - main file that calls the functions and determines the task of the job
src/inputs.f90 - handles input file and assigned default values to parameters
src/interfaces.f90 - task 1 ARTEMIS job. Calls subroutines to generate interfaces
src/aspect.f90 - task 0 ARTEMIS job. Calls subroutines to edit structure
src/io.F90 - error handling file, help, search and startup printing
src/modhelp.f90 - descriptions of all input tags
src/defaultinfile.f90 - prints default/example input file of ARTEMIS
src/modshifting.f90 - identifies and generates sets of interface shifts
src/modswapping.f90 - generates sets of swaps (intermixing)
src/modintfidentifier.f90 - identifies interface axis and location for pregen interface
src/modlatcompare.f90 - performs lattice matching over a set of Miller planes
src/modplanematching.f90 - performs lattice matching over a single Miller plane

src/lib/modconstants.f90 - a set of global constants used in this code
src/lib/modmisc.f90 - miscellaneous functions and subroutines
src/lib/modmiscmaths.f90 - maths functions and subroutines
src/lib/modmisclinalg.f90 - linear algebra functions and subroutines
src/lib/modrwgeom.f90 - read and write structure (geometry) files
src/lib/modeditgeom.f90 - tools to edit lattice and basis (geometry editing)
src/lib/modsym.f90 - tools to apply and determine symmetries between bases
src/lib/modtools_infile.f90 - tools to read input files

Other files

README.md - a readme file with a brief description of the code and files
Makefile - the makefile used for compiling the code
LICENSE - license of ARTEMIS code
CHANGE.LOG - changelog for ARTEMIS
artemis.ascii - ARTEMIS logo in ascii form
artemislogo.pdf - ARTEMIS logo
docs/manual.pdf - pdf of ARTEMIS manual/user guide
docs/manual.tex - tex file of ARTEMIS manual
tools/compress.sh - script to compress ARTEMIS directory
examples/generateinterface/param.in - example input file
examples/generateinterface/POSCARSi - silicon 8 atom unit cell
examples/generateinterface/POSCARGe - germanium 8 atom unit cell
examples/generateinterface/DINTERFACES - directory containing example output interface structures
examples/pregeneratedinterface/param.in - example input file
examples/pregeneratedinterface/POSCAR - CaCu3Ti4O12|CuO interface structure
examples/pregeneratedinterface/DINTERFACES - directory containing example output interface structures
examples/identifyterminations/param.in - example input file
examples/identifyterminations/POSCAR - silicon 2 atom primitive cell
examples/identify_terminations/DTERMINATIONS - directory containing example output slab structures