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Author SHA1 Message Date
Mike Beachy
e0ed5da44b handle structures with 100,000 or more atoms 
- the pdb format requires a 5-character field for the atom number; the
  hybrid-36 format allows up to a ridiculous number of atoms
 2014-02-27 18:15:18 -05:00
Mike Beachy
61bb875248 add test framework 
- add the ability to run tests from the top level directory via
  'python setup.py test'
- translate runtest.py into a test that runs under this framework
- add a __main__ section to Tests/runtest.py and change its indent to 4
  spaces; make no other changes to this script
 2014-02-22 17:51:04 -05:00
Mike Beachy
edd25afad3 add a reference to the math.ceil note 2014-02-22 17:48:16 -05:00
Jimmy Charnley Kromann
d01659d614 Merge pull request #2 from orbeckst/master 
packaged for standalone installation (Python 3 and Python 2)
 2013-08-10 03:51:24 -07:00
Oliver Beckstein
12e4eeabd8 added INSTALL and fixed markup in README 2013-07-25 12:01:09 -07:00
Oliver Beckstein
df9cbc04ec adjusted test script: all tests pass 
* renamed scripts/propka.py to propka31.py so that it can be run
  without import issues
* ran the tests and no difference to the fixtures was detected
 2013-07-25 11:57:01 -07:00
Oliver Beckstein
7008ed9f24 use pkg_resources to access bundled files 
* egg file can remain zipped
* see http://peak.telecommunity.com/DevCenter/PythonEggs#accessing-package-resources
  for details
 2013-07-25 11:40:50 -07:00
Oliver Beckstein
b928c18bab Re-packaged with setuptools for standard installation 
* 'python setup.py install' will install
  - a package 'propka' (which contains everything that 'Source' contained
    in the original distribution)
  - an executable script 'propka31' (which is identical to the original
    'propka.py' script but it is automatically generated via the setuptools
    mechanism; it uses propka.run.main().
* 'pip install' will also work
* the README.md file was changed to reflect the alterations
* metadata in the setup.py file was added

NOTE: The licence is still unclear!
 2013-07-25 11:14:44 -07:00
Oliver Beckstein
695fbb4fbe use generic she-bang instead of hard-coded python3 2013-07-24 18:55:03 -07:00
Matvey Adzhigirey
2079259884 Improve Python 2 compatability with "future" print_function. 
Use python3 version of the print function when running
under python2. Also added "from __future__ import division"
to a few more module files.
 2012-12-20 11:29:41 -05:00
Matvey Adzhigirey
4e7427769e Added a comment for int-casting of math.ceil(). 2012-12-20 11:29:30 -05:00
Matvey Adzhigirey
cfab0bbe69 Backported PROPKA code base to Python2. 
Now this same code can be run with either Python2.7 or Python3.
 2012-12-20 11:29:15 -05:00
Jimmy Charnley Kromann, lat13
2aaf2d3a48 character update 2012-11-19 18:39:50 +01:00
Jimmy Charnley Kromann, lat13
62c02fc0a5 little update 2012-11-19 18:38:30 +01:00
Jimmy Charnley Kromann, lat13
6886db9697 unittesting and readme update 2012-11-19 18:36:24 +01:00
Jimmy Charnley Kromann
d882a2f5d1 downloaded from propka.ki.ku.dk 2012-11-15 17:47:47 +01:00
Jimmy Charnley Kromann
57be97bf6b Initial commit 2012-10-31 08:16:12 -07:00