matador-db 0.9.0

Installation

In the simplest case, pip install matador-db is sufficient to get up and running, preferably in a fresh virtual environment. More detailed instructions can be found in the Installation instructions.

Usage

For basic command-line usage, please explore the help system for each sub-command. Common workflows can be found inside examples/ and in the online docs.

Please consult the full Python API documentation for programmatic usage.

usage: matador [-h] [--version]
               {stats,query,import,hull,voltage,changes,hulldiff,swaps,refine}
               ...

MATerial and Atomic Database Of Refined structures.

optional arguments:
  -h, --help            show this help message and exit
  --version             show program's version number and exit

subcommands:
  valid sub-commands

  {stats,query,import,hull,voltage,changes,hulldiff,swaps,refine}
    stats               print some stats about the database.
    query               query and extract structures from the database
    import              import new structures in folder into database
    hull                create a convex hull from query results (currently
                        limited to binaries and ternaries)
    voltage             plot a voltage curve from query results (currently
                        limited to binaries and ternaries)
    changes             view database changelog or undo additions to database
                        (NB: not deletions!)
    hulldiff            diff two convex hulls with the --compare flag.
    swaps               perform atomic swaps on query results
    refine              update structures in the database according to
                        specified --task

Core functionality

The core functionality can be summarised by the various sub-commands of the command-line interface above. The API has many more features that can be explored in the examples and API documentation.

• Scraping of CASTEP (and Quantum Espresso) input/output files into flexible Python dictionaries/models.

• The creation and curation of MongoDB collections of geometry optimisation, calculations, with a powerful querying CLI/API.

• Customisable, publication-ready plots for all models, e.g. phase diagrams, PDF, PXRD, voltage profiles, electronic/vibrational bandstructures etc.

• Automated high-throughput geometry optimisations, electronic and vibrational properties using CASTEP (and Quantum Espresso) with run3. Tested on several supercomputers.

• Creation of phase diagrams and electrochemical voltage profiles from the results of DFT calculations.