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16 Commits

Author SHA1 Message Date
Nathan Baker
e9a88bee4b Restore Tests/runtest.py. 
Also update README.md to document the existence of multiple tests.
 2020-05-18 16:23:39 -07:00
Nathan Baker
61c200c3f4 Remove duplicate tests. 2020-05-16 18:18:15 -07:00
Nathan Baker
9cafb41e06 Document acceptable error in PROPKA tests. 
Addresses
https://github.com/jensengroup/propka-3.1/pull/29#discussion_r424572620
 2020-05-16 16:49:47 -07:00
Nathan Baker
aeb1663d7b Add code to clean up files after test. 2020-05-10 19:19:37 -07:00
Nathan Baker
997298f1f0 Loosen error tolerance in test. 
The PROPKA31 tests fail on Windows 10 Ubuntu 18.04 Windows Subsystem
Linux without any changes.  The relative error is less than 1e-3.  This
commit chnages the behavior to a test of absolute agreement to a test of
relative error less than 1e-3.
 2020-05-10 18:29:51 -07:00
Nathan Baker
4fa015a54e Fix typo in PROPKA test. 
Fail() -> fail().
 2020-05-10 18:18:36 -07:00
Toni G
5fbbdd4868 Output performed with loggers. Adds options --no-print. (#12) 
Output performed with loggers.  Adds --quiet and --verbose options.
 2016-04-28 23:21:35 -07:00
Matvey Adzhigirey
8084b31393 Added --titrate_only option and tests for it. 
This option makes it possible for PROPKA to treat only a subset of protein
residues as titratable.
 2014-08-20 20:14:38 -04:00
Matvey Adzhigirey
73c7a2a4be optimize a number of functions 
- Major optimization of the put_atom_in_box() function.
- Major optimization of the protein_precheck() function.
- Minor optimization in radial_volume_desolvation()
- Optimization in top_up() to scale for large structures.
 2014-02-27 18:15:18 -05:00
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
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
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
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
6886db9697 unittesting and readme update 2012-11-19 18:36:24 +01:00