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TODO

This is a highly experimental pre-alpha release and as such changes are being made frequently to the source code. There are a number of features that will be included as this package matures, which include:

  1. Full implementation of python convenience functions and classes to easily generate phase shift output files. This really boils down to the following:

    • Provide function to automatically generate phase shifts from a single function by providing the slab and bulk cluster input files. Python will then handle all the tedius atorb, muffin-tin potential (MTZ) and phase shift calculations (including removing pi jumps). This will be in phsh.py for ease of access.
    • Classes and modules to support the above.
    • Additional functionality not originally envisaged can be added to the plugins/ directory.

  2. Documentation - the manual has not yet been started and so is a high priority after #1. Let the docstrings be a guide, but this should also include greater detail concerning models and the calculations themselves (i.e. background info on radial charge distributions, muffin-tin potentials and phase shifts). The aim is to also include a GUI section to help guide the casual scientific reader.

    Important

    STARTED - Liam Deacon (will accept others to take this role).

  3. Test suite to determine whether the functions (particularly the low-level fortran functions in the libphsh.pyd or libphsh.so modules work as expected. There may be scenarios where users copy dynamic libraries that are incompatible with their system (for instance if they do not compile libphsh.f themselves) and therefore libphsh will need verification. Other potential problems may arise from the use of Jython, which (currently) does not support scipy or numpy. The software has been written in Python 2.7.5 and so checks should also be made to ensure that the CPython version is >=2.6 (Python 3 may be supported later using e.g. 2to3).

    Important

    See #16 for current status.

  4. GUI frontend (Qt ui files are provided in the gui/ directory for anyone wishing to undertake this challenge). Other frontends are welcome (I use Qt due to familiarity). [NOT YET ASSIGNED - any takers?].

    Important

    See #29 for current status

  5. REST API to allow some sort of web stack usage, see #9

  6. Miscellanea - address limitations of libphsh.f. In particular:
    • Allow dynamic allocation of key arrays for input files with any number of atoms
    • Address truncation of phase shift labels over 9 characters in length
    • Improve readability (it would be nice to eliminate goto statements)
    • Possibly form into a FORTRAN 90 module to allow optional arguments to functions and subroutines.
    • Pure-Python implementation of functionality, which would be particularly useful for users with restricted environments and/or to avoid specific compiler quirks (needs rigorous regression testing to ensure faithfulness of port)