Add Docker support

[Liam-Deacon]

Description

Adds the ability to build and run docker images for phsh.py without the need to install the phaseshifts package in a python environment.

This option should work for users on Linux, Mac OS X and Windows (via WSL) and allows snapshots via @sha docker image syntax to ensure reproducable environments.

fixes #5

NOTE: This option is also a viable workaround for thread-safety issue raised by issue #6 until actual Fortran code/compiler changes can be made

Example

$ docker build . -tag phaseshifts:dev
$ docker run phaseshifts:dev

usage: phsh.py [-h] [-b <bulk_file>] -i <slab_file> [-t <temp_dir>]
               [-l <lmax>] [-f <format>] [-r <energy> [<energy> ...]] [-g]
               [-S <subdir>] [-v] [-V]

phsh.py - quickly generate phase shifts

      Created by Liam Deacon on 2013-11-15.
      Copyright 2013-2014 Liam Deacon. All rights reserved.

      Licensed under the MIT license (see LICENSE file for details)

      Please send your feedback, including bug notifications
      and fixes, to: [email protected]

    usage:-
    

options:
  -h, --help            show this help message and exit
  -b <bulk_file>, --bulk <bulk_file>
                        path to MTZ bulk or CLEED *.bul input file
  -i <slab_file>, --slab <slab_file>
                        path to MTZ slab or CLEED *.inp input file
  -t <temp_dir>, --tmpdir <temp_dir>
                        temporary directory for intermediate file generation
  -l <lmax>, --lmax <lmax>
                        Maximum angular momentum quantum number [default: 10]
  -f <format>, --format <format>
                        Use specific phase shift format i.e. 'cleed' or
                        'curve' [default: CLEED]
  -r <energy> [<energy> ...], --range <energy> [<energy> ...]
                        Energy range in eV with the format: '<start> <stop>
                        [<step>]'. The <step> value is optional. Valid for
                        relativistic calculations only. [default: (20.0,
                        600.0, 5.0)]
  -g, --generate-only   Exit after generating phaseshifts; do not launch
                        subprocess using PHASESHIFTS_LEED environment
                        variable. [default: False]
  -S <subdir>, --store <subdir>
                        Keep intermediate files in subdir when done
  -v, --verbose         set verbosity level [default: None]
  -V, --version         show program's version number and exit

Notes

In order to access files on the host filesystem, you will need to bind mount the relevant directories, e.g.:

docker run phaseshifts:dev -v /home/username/project/data:/data/

[Liam-Deacon]

This will be built via make docker going forwards to hide implementation changes such as #82.

Refer to the documentation for the latest means to run via docker.