add Continuous Integration (Travis or Jenkins)

[luponzo86]

This addition will require first to have a setup.py file that contains the list of required packages, as explained in issue #4

[luponzo86]

The idea would be to have a test/ folder containing a collection of test cases with known outputs that shouldn't change between commits (or, if they change for a good reason, we should acknowledge a break in backwards-compatibility).

We will have two test categories:

• simple_tests/ based on hand-curated cases that:
  • are as simple and minimal as possible
  • can be visually inspected
  • capture both standard situations and known edge cases
  • should also be included in the documentation, e.g. to illustrate differences between options and flags
• complex_tests/ based on real-word situations.
  • They should include a variety of possible complex cases
  • could be generated initially with some script that sample combinations of possible ligands/proteins
  • could be extracted from public databases (PDBbind?)
  • the number of tests should be as large as possible, within reasonable time constrains