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  • 6ae2908c4b Merge pull request #29 from Electrostatics/master Nathan Baker 2020-05-16 17:09:52 -07:00
  • 0fbaa6711f Update minor version number. Nathan Baker 2020-05-16 17:06:28 -07:00
  • 6c67ef152c Remove unnecessary OptionParser statements. Nathan Baker 2020-05-16 16:58:19 -07:00
  • 9cafb41e06 Document acceptable error in PROPKA tests. Nathan Baker 2020-05-16 16:49:47 -07:00
  • cddda2f515 Fix verbosity/logging in PROPKA. Nathan Baker 2020-05-14 19:02:11 -07:00
  • 387d0a5664 Move argparse sub-command to group. Nathan Baker 2020-05-12 14:27:46 -07:00
  • 847004a2d6 Fix subparser syntax for argparse. Nathan Baker 2020-05-12 13:51:44 -07:00
  • 6ddc32c101 Add newline to end of __init__.py. Nathan Baker 2020-05-12 13:51:24 -07:00
  • ae7e8b6430 Replace optparse with argparse. Nathan Baker 2020-05-12 13:13:28 -07:00
  • aeb1663d7b Add code to clean up files after test. Nathan Baker 2020-05-10 19:19:37 -07:00
  • 997298f1f0 Loosen error tolerance in test. Nathan Baker 2020-05-10 18:29:51 -07:00
  • 4fa015a54e Fix typo in PROPKA test. Nathan Baker 2020-05-10 18:18:36 -07:00
  • 2bd7e70249 Load data from JSON rather than pickle. Nathan Baker 2020-05-05 11:55:45 -07:00
  • 726d6aa412 Update __init__.py. Nathan Baker 2020-05-05 11:38:36 -07:00
  • 91925bb920 test for stream-ness in Py 3/Py 2 compatible manner Oliver Beckstein 2018-03-15 15:36:09 -07:00
  • 9ebc76bcdc modernized installation procedure Oliver Beckstein 2017-04-12 14:50:29 -07:00
  • 5fbbdd4868 Output performed with loggers. Adds options --no-print. (#12) Toni G 2016-04-29 08:21:35 +02:00
  • ca6224433a Merge pull request #8 from orbeckst/ASU Jimmy Charnley Kromann 2014-11-22 03:58:40 +01:00
  • ddaf27dea8 run.single() to run a propka calculation without script Oliver Beckstein 2014-06-10 14:12:24 -07:00
  • f17fc9acfe file open/close functions can process any stream *filename* Oliver Beckstein 2014-06-09 11:58:13 -07:00
  • 6e1b0365e0 Merge pull request #6 from schrodinger/titrate_only Jimmy Charnley Kromann 2014-08-27 14:53:54 +02:00
  • b617175f77 Merge pull request #5 from schrodinger/lgpl Jimmy Charnley Kromann 2014-08-27 14:53:38 +02:00
  • bc50c7a3a4 change LICENSE from GPL to LGPL Mike Beachy 2014-08-25 11:52:21 -04:00
  • 8084b31393 Added --titrate_only option and tests for it. Matvey Adzhigirey 2014-08-13 11:13:55 -07:00
  • c420b4c2a5 Use get_titratable_groups() instead of manually building up this list Matvey Adzhigirey 2014-08-13 11:12:21 -07:00
  • 5fe2ac0279 Fix the help message for -c option (regarding chains w/o ID) Matvey Adzhigirey 2014-08-11 16:37:29 -07:00
  • 2b6c20e9a6 added license Jimmy Charnley Kromann 2014-06-07 10:43:48 +02:00
  • 54ebb22fb4 Merge pull request #3 from schrodinger/master Jimmy Charnley Kromann 2014-04-04 17:08:52 +02:00
  • ae462842c1 replace empty chains with "_" instead "A" Matvey Adzhigirey 2012-12-11 16:20:35 -08:00
  • 4566cd67f9 Fix a number of crashes and special conditions Matvey Adzhigirey 2012-12-04 20:10:09 -08:00
  • 73c7a2a4be optimize a number of functions Matvey Adzhigirey 2012-12-04 17:21:24 -08:00
  • e0ed5da44b handle structures with 100,000 or more atoms Mike Beachy 2014-02-22 17:42:49 -05:00
  • 61bb875248 add test framework Mike Beachy 2014-02-22 17:33:18 -05:00
  • edd25afad3 add a reference to the math.ceil note Mike Beachy 2012-12-20 11:48:31 -05:00
  • d01659d614 Merge pull request #2 from orbeckst/master Jimmy Charnley Kromann 2013-08-10 03:51:24 -07:00
  • 12e4eeabd8 added INSTALL and fixed markup in README Oliver Beckstein 2013-07-25 11:59:50 -07:00
  • df9cbc04ec adjusted test script: all tests pass Oliver Beckstein 2013-07-25 11:57:01 -07:00
  • 7008ed9f24 use pkg_resources to access bundled files Oliver Beckstein 2013-07-25 11:28:56 -07:00
  • b928c18bab Re-packaged with setuptools for standard installation Oliver Beckstein 2013-07-25 11:14:44 -07:00
  • 695fbb4fbe use generic she-bang instead of hard-coded python3 Oliver Beckstein 2013-07-24 18:55:03 -07:00
  • 2079259884 Improve Python 2 compatability with "future" print_function. Matvey Adzhigirey 2012-12-11 16:27:52 -08:00
  • 4e7427769e Added a comment for int-casting of math.ceil(). Matvey Adzhigirey 2012-12-04 16:16:49 -08:00
  • cfab0bbe69 Backported PROPKA code base to Python2. Matvey Adzhigirey 2012-12-04 14:52:52 -08:00
  • 2aaf2d3a48 character update Jimmy Charnley Kromann, lat13 2012-11-19 18:39:50 +01:00
  • 62c02fc0a5 little update Jimmy Charnley Kromann, lat13 2012-11-19 18:38:30 +01:00
  • 6886db9697 unittesting and readme update Jimmy Charnley Kromann, lat13 2012-11-19 18:36:24 +01:00
  • d882a2f5d1 downloaded from propka.ki.ku.dk Jimmy Charnley Kromann 2012-11-15 17:47:47 +01:00
  • 57be97bf6b Initial commit Jimmy Charnley Kromann 2012-10-31 08:16:12 -07:00