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  • 2305615fbe Add line breaks to format strings. Nathan Baker 2020-05-27 08:01:30 -07:00
  • 959f978abb Add default argument to loadOptions(). Nathan Baker 2020-05-27 07:39:41 -07:00
  • 46ae3d8251 Add __main__.py Nathan Baker 2020-05-27 07:38:34 -07:00
  • bcccd89ca4 Add str.format() to atom.py. Nathan Baker 2020-05-26 16:17:50 -07:00
  • 36bea44a4d Clean up line breaks in tests. Nathan Baker 2020-05-25 20:35:54 -07:00
  • 2bb6cf6293 Clean up line breaks in version.py Nathan Baker 2020-05-25 20:33:34 -07:00
  • c2f362a101 Clean up line endings for vector_algebra.py Nathan Baker 2020-05-25 20:30:58 -07:00
  • d965d95fba Clean up line breaks in run.py Nathan Baker 2020-05-25 20:26:18 -07:00
  • 0ac800333d Clean up line breaks in protonate.py. Nathan Baker 2020-05-25 20:25:15 -07:00
  • a6016ed827 Clean up line breaks for pdb.py Nathan Baker 2020-05-25 20:22:28 -07:00
  • baed55e79a Clean up line breaks in parameters.py Nathan Baker 2020-05-25 20:12:47 -07:00
  • c796ba6b4d Clean up line breaks in output.py Nathan Baker 2020-05-25 20:00:10 -07:00
  • a27f054ac7 Clean up line breaks in molecular_container.py. Nathan Baker 2020-05-25 19:43:32 -07:00
  • 2658f80906 Clean up line breaks in ligand.py Nathan Baker 2020-05-25 19:33:07 -07:00
  • 72851b5498 Clean line breaks. Nathan Baker 2020-05-25 19:21:56 -07:00
  • 5242366006 Clean up line breaks in lib.py Nathan Baker 2020-05-25 19:09:11 -07:00
  • e5dedc1786 De-lint iterative.py Nathan Baker 2020-05-25 18:55:02 -07:00
  • 919305d8a3 Clean up line breaks in group.py and hybrid36.py Nathan Baker 2020-05-25 18:48:24 -07:00
  • 891fecaab3 Clean up line breaks in determinants.py Nathan Baker 2020-05-25 18:15:46 -07:00
  • ba8362f514 Clean up line breaks in coupled_groups.py Nathan Baker 2020-05-25 18:09:59 -07:00
  • 284a33dfe8 Clean up line breaks. Nathan Baker 2020-05-25 17:49:52 -07:00
  • 1ce44b77bf Clean up line breaks in calculations.py Nathan Baker 2020-05-25 17:33:16 -07:00
  • 142fa5a004 Clean up line breaks in bonds.py. Nathan Baker 2020-05-25 17:18:57 -07:00
  • 4408b23448 Clean up line breaks. Nathan Baker 2020-05-25 16:42:09 -07:00
  • 75cdf0ea04 De-lint tests. Nathan Baker 2020-05-25 14:44:53 -07:00
  • d30705d490 De-lint propka31.py. Nathan Baker 2020-05-25 14:38:20 -07:00
  • 98263516bc De-lint version.py Nathan Baker 2020-05-25 14:35:02 -07:00
  • 2fef500307 Restore 3.0 compatibility functions. Nathan Baker 2020-05-25 14:31:17 -07:00
  • 6702f96730 De-lint vector_algebra.py Nathan Baker 2020-05-25 13:53:04 -07:00
  • 2321a4df8a De-lint run.py. Nathan Baker 2020-05-25 13:10:55 -07:00
  • cd0e9e5c3d De-lint protonate.py. Nathan Baker 2020-05-25 13:05:16 -07:00
  • b3e2685e94 De-lint propka.py. Nathan Baker 2020-05-25 11:54:41 -07:00
  • 47226bb4b0 Fix deprecated string syntax. Nathan Baker 2020-05-25 11:29:11 -07:00
  • 01385d956f Merge branch 'master' of github.com:jensengroup/propka-3.1 Nathan Baker 2020-05-25 10:01:49 -07:00
  • 0de12f0f3a Merge branch 'master' into nathan/delint Nathan Baker 2020-05-25 10:00:29 -07:00
  • a88774c136 Have Git ignore Visual Studio code files. Nathan Baker 2020-05-25 09:59:52 -07:00
  • 0164630e2f Remove duplicate propka.cfg file. Nathan Baker 2020-05-25 09:59:20 -07:00
  • 32fbb30464 De-lint parameters.py. Nathan Baker 2020-05-25 09:58:51 -07:00
  • c7c626791a Remove duplicate propka.cfg. Nathan Baker 2020-05-25 09:55:09 -07:00
  • f38faaed97 De-lint output.py. Nathan Baker 2020-05-25 08:24:54 -07:00
  • 3342d3418c Document need to change Molecular_container name. Nathan Baker 2020-05-25 07:59:55 -07:00
  • 6190f6d5f5 De-lint molecular_container.py. Nathan Baker 2020-05-24 19:47:10 -07:00
  • d8ed3262b9 Ignore Visual Studio Code files. Nathan Baker 2020-05-24 18:32:47 -07:00
  • 786a4c9292 De-lint ligand.py. Nathan Baker 2020-05-24 18:29:38 -07:00
  • 3a5bae5b41 De-lint ligand_pka_values.py Nathan Baker 2020-05-24 16:39:59 -07:00
  • 59a8717664 De-lint lib.py. Nathan Baker 2020-05-24 15:30:35 -07:00
  • 04b52d458c De-lint iterative.py. Nathan Baker 2020-05-24 12:05:48 -07:00
  • 95e132e520 De-lint hybrid36.py Nathan Baker 2020-05-24 11:21:55 -07:00
  • a534d97016 De-lint groups.py Nathan Baker 2020-05-24 11:13:06 -07:00
  • 6cbcac3be9 Make de-linting easier. Nathan Baker 2020-05-24 11:12:47 -07:00
  • 476ab1f276 De-lint determinants.py. Nathan Baker 2020-05-24 08:53:51 -07:00
  • 25648327ce De-lint determinant.py. Nathan Baker 2020-05-24 08:19:32 -07:00
  • c985e02713 De-lint coupled_groups.py Nathan Baker 2020-05-23 17:57:12 -07:00
  • 83c54ec153 De-lint conformation_container.py. Nathan Baker 2020-05-23 17:22:18 -07:00
  • 5afc5d511a Removed missed comment. Nathan Baker 2020-05-23 15:51:47 -07:00
  • 5ed77a7cf6 De-lint calculations.py. Nathan Baker 2020-05-23 15:02:23 -07:00
  • 1611e9d6ea Partial de-lint of calculations.py. Nathan Baker 2020-05-23 13:24:05 -07:00
  • 02ca72d91d Remove self.h_dist attribute. Nathan Baker 2020-05-23 13:16:18 -07:00
  • db8571414e Convert classmethod to staticmethod. Nathan Baker 2020-05-23 13:11:38 -07:00
  • c2de394cb8 Merge pull request #41 from jensengroup/update-readme-with-doi Nathan Baker 2020-05-23 13:05:38 -07:00
  • a00617e7a5 Convert "DOI" to lower case Nathan Baker 2020-05-23 13:04:41 -07:00
  • f444d138ee Partial de-lint of calculations.py. Nathan Baker 2020-05-23 12:34:31 -07:00
  • a647b80ae3 Add DOIs to references Nathan Baker 2020-05-23 11:47:00 -07:00
  • f2aef4ce4f De-lint bonds.py Nathan Baker 2020-05-23 09:57:53 -07:00
  • e1656a4911 Remove exec() from atom.py Nathan Baker 2020-05-23 09:44:50 -07:00
  • 3cfcc8f6d3 Merge pull request #33 from Electrostatics/nathan/delint Nathan Baker 2020-05-23 09:39:02 -07:00
  • 120718fbd8 Remove property method suggestion. Nathan Baker 2020-05-23 09:33:47 -07:00
  • df6d8492da Simplify bonded atom counting Nathan Baker 2020-05-23 09:31:23 -07:00
  • 69a369c17f Remove suggestion for @property method. Nathan Baker 2020-05-23 09:29:24 -07:00
  • 4b3dee54f7 Simplify bonded atom counting. Nathan Baker 2020-05-23 09:26:03 -07:00
  • 66e3e552c9 Add description of hybrid36. Nathan Baker 2020-05-23 09:20:49 -07:00
  • 98ad8702d6 Merge branch 'master' into nathan/delint Nathan Baker 2020-05-23 09:20:01 -07:00
  • 5114442610 Merge branch 'master' into nathan/delint Nathan Baker 2020-05-23 08:57:50 -07:00
  • 62f7dfce1a Merge pull request #36 from Electrostatics/nathan/tests Nathan Baker 2020-05-23 08:44:00 -07:00
  • 73f0ce47af Replace pandas with numpy.testing Nathan Baker 2020-05-23 08:40:17 -07:00
  • 0b4241cce6 Merge remote-tracking branch 'origin/nathan/argpase' into nathan/tests Nathan Baker 2020-05-23 08:25:24 -07:00
  • ebddfa1f9f Add tests_require argument to setup.py. Nathan Baker 2020-05-23 08:17:19 -07:00
  • 1b0ad999b1 Remove unnecessary exception catching. Nathan Baker 2020-05-23 08:06:54 -07:00
  • 6f603ab17c Merge pull request #37 from Electrostatics/nathan/argpase Nathan Baker 2020-05-23 08:04:30 -07:00
  • 6288711209 Update requirements with pandas. Nathan Baker 2020-05-22 21:04:09 -07:00
  • 2266e0a102 Consistent test naming. Nathan Baker 2020-05-22 20:55:58 -07:00
  • 48f69eb544 Support Python 3.5 and higher. Nathan Baker 2020-05-22 20:39:22 -07:00
  • 03e12ae15c Update propka/lib.py Nathan Baker 2020-05-22 20:22:30 -07:00
  • 80c8cca420 Nuke some backwards-compatible PROPKA 3.0 support. Nathan Baker 2020-05-21 20:50:39 -07:00
  • 76418a1a15 De-lint calculations.py up to difficult decision. Nathan Baker 2020-05-21 20:45:47 -07:00
  • 013167026f De-lint bonds.py Nathan Baker 2020-05-21 19:29:54 -07:00
  • 51a59f9979 Merge branch 'nathan/tests' into nathan/delint Nathan Baker 2020-05-21 15:58:49 -07:00
  • a49015c297 Merge branch 'nathan/tests' into nathan/argpase Nathan Baker 2020-05-21 15:58:03 -07:00
  • f13d3d8121 PROPKA testing working with pytest. Nathan Baker 2020-05-21 15:50:23 -07:00
  • fc27d8bfc3 Fix bugs in invocation and options. Nathan Baker 2020-05-21 11:53:03 -07:00
  • 393f5cee50 Rename "Tests" directory for consistency. Nathan Baker 2020-05-21 10:39:08 -07:00
  • fa4a547f1f Enforce Python 3.*. Nathan Baker 2020-05-21 10:29:45 -07:00
  • 17bad90dc4 Start fixing tests. Nathan Baker 2020-05-18 20:37:56 -07:00
  • d0e80b810b Handle multiple additions of same argument. Nathan Baker 2020-05-18 16:29:39 -07:00
  • 747333d4ac Merge branch 'master' into nathan/delint Nathan Baker 2020-05-18 16:27:58 -07:00
  • e9a88bee4b Restore Tests/runtest.py. Nathan Baker 2020-05-18 16:23:39 -07:00
  • 10efc3c7f9 De-lint propka/atom.py Nathan Baker 2020-05-17 17:08:38 -07:00
  • 303aaae25a Partial pylint de-linting of bonds.py. Nathan Baker 2020-05-16 21:11:09 -07:00
  • 22d83ae29e Fix some pylint issues for propka.atom. Nathan Baker 2020-05-16 20:47:36 -07:00
  • 61c200c3f4 Remove duplicate tests. Nathan Baker 2020-05-16 18:18:15 -07:00