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  • cffa9158d0 error_analysis warnings resolved Daniel Bauer 2018-11-13 09:23:02 +01:00
  • fc776fd40e bootstrapping Daniel Bauer 2018-11-12 15:16:06 +01:00
  • b86a9df7fb remove TODO/comments Daniel Bauer 2018-11-13 09:19:17 +01:00
  • 193ed89d5e integration test for max iterations Daniel Bauer 2018-11-05 10:26:30 +01:00
  • 93cd0d1a71 moved wham evaluation out of run function Daniel Bauer 2018-11-05 10:22:26 +01:00
  • d5df049151 fix 1d integration test Daniel Bauer 2018-11-05 10:21:47 +01:00
  • 78c077a6f2 improved I/O error messages Daniel Bauer 2018-11-03 18:27:48 +01:00
  • 344066cdb8 version 0.9 Daniel Bauer 2018-10-25 11:47:30 +02:00
  • f0c2830e6d usage Daniel Bauer 2018-10-25 11:47:17 +02:00
  • 7773ec6c77 remove todo Daniel Bauer 2018-10-25 11:28:57 +02:00
  • 8e9e06a644 header for final state dump lists bins Daniel Bauer 2018-10-25 11:24:14 +02:00
  • b40ad9b516 calculate total bin count during i/o Daniel Bauer 2018-10-22 10:01:34 +02:00
  • 5842a33f44 more todo Daniel Bauer 2018-10-21 14:44:12 +02:00
  • c440f46a82 fix multidimensional io Daniel Bauer 2018-10-21 14:42:03 +02:00
  • 429224ff3f README Daniel Bauer 2018-10-21 14:23:05 +02:00
  • a80b30ceca removed old test for histograms Daniel Bauer 2018-10-21 14:21:55 +02:00
  • 29d20ae3b3 Merge branch 'master' of github.com:danijoo/WHAM Daniel Bauer 2018-10-21 14:15:39 +02:00
  • 05f4815c11 fix io tests Daniel Bauer 2018-10-21 14:15:30 +02:00
  • b1bc761f3a Update README.md Daniel Bauer 2018-10-18 21:32:15 +02:00
  • 32df9a14dd Update .travis.yml Daniel Bauer 2018-10-18 11:12:02 +02:00
  • b9e3f04e7c Update README.md Daniel Bauer 2018-10-18 11:10:32 +02:00
  • 857b223d08 Merge pull request #1 from danijoo/ci Daniel Bauer 2018-10-18 11:07:15 +02:00
  • 02cca79ea0 Create .travis.yml Daniel Bauer 2018-10-18 11:01:32 +02:00
  • f7772e594b rename Daniel Bauer 2018-10-18 10:46:20 +02:00
  • 558c8f6534 add fileextension to 2d timeseries Daniel Bauer 2018-10-18 01:50:11 +02:00
  • fe46cba7da typo Daniel Bauer 2018-10-18 01:43:26 +02:00
  • b442c89c9d examples in README Daniel Bauer 2018-10-18 01:42:13 +02:00
  • b07ae58051 README/LICENSE Daniel Bauer 2018-10-18 01:34:11 +02:00
  • 65a3306e36 perform unneeded filter Daniel Bauer 2018-10-18 01:14:12 +02:00
  • f8cc8b853c iterate F without counter for convergence check Daniel Bauer 2018-10-18 01:08:32 +02:00
  • a13ebded6d Merge branch 'precalc' Daniel Bauer 2018-10-18 01:03:39 +02:00
  • c835520bf4 comments and code cleanup Daniel Bauer 2018-10-18 01:03:29 +02:00
  • 6b9661bd13 use exp(F) and exp(U) for wham iterations - huge performance increase! Daniel Bauer 2018-10-18 00:13:54 +02:00
  • b064ecea6d calc exp(F/kT) instead of F for each window Daniel Bauer 2018-10-17 10:21:19 +02:00
  • 40bb99a612 cache exp(-U/kT) instead of U Daniel Bauer 2018-10-17 09:51:11 +02:00
  • 7fd78fc2a5 normalize P for final dump/output Daniel Bauer 2018-10-16 22:52:08 +02:00
  • 0cdf300415 gitignore Daniel Bauer 2018-10-16 21:26:43 +02:00
  • 764804d06f set optlevel and cpu-target=native Daniel Bauer 2018-10-15 11:19:41 +02:00
  • b07c88ddf8 integration tests Daniel Bauer 2018-10-15 00:23:28 +02:00
  • 8b6feced20 smaller example files Daniel Bauer 2018-10-15 00:03:47 +02:00
  • 83b3b46cc1 ignore failing tests for now. TODO! Daniel Bauer 2018-10-14 22:55:42 +02:00
  • 7a371b9bb2 small performance improvments? Daniel Bauer 2018-10-14 22:46:15 +02:00
  • 1da5bc7000 output example Daniel Bauer 2018-10-14 22:31:27 +02:00
  • 652b6c5c81 use slices instead of vector references Daniel Bauer 2018-10-14 15:49:00 +02:00
  • 4f3324a057 fix timeseries read in Daniel Bauer 2018-10-14 13:58:32 +02:00
  • 22fa7709bb cli documentation Daniel Bauer 2018-10-14 13:58:19 +02:00
  • 6d4160cee6 reuse allocated string for timeseries read Daniel Bauer 2018-10-14 11:53:44 +02:00
  • f8b073f120 buffer state dumps and write results Daniel Bauer 2018-10-14 11:49:39 +02:00
  • 66f9ed2491 Merge branch 'multidimensional' Daniel Bauer 2018-10-14 11:38:57 +02:00
  • 59a6cc072d WHAM works in N dimensions Daniel Bauer 2018-10-14 11:36:10 +02:00
  • 29d2dd2b03 partial io for multidimensional WHAM Daniel Bauer 2018-10-13 15:07:06 +02:00
  • 182a7f10a8 gitignore update Daniel Bauer 2018-10-11 21:06:31 +02:00
  • 6450839c4a example folders Daniel Bauer 2018-10-07 17:54:25 +02:00
  • 35e0fbf065 made some field private Daniel Bauer 2018-10-08 23:02:50 +02:00
  • 88d9146911 use 64 bit floats Daniel Bauer 2018-10-08 10:13:19 +02:00
  • 23085ab6f1 small performance improvements Daniel Bauer 2018-10-08 09:48:22 +02:00
  • 5ea437db82 Merge branch 'bias_cache2' Daniel Bauer 2018-10-07 11:03:49 +02:00
  • 5362a368fc cache bias values in Histograms Daniel Bauer 2018-10-07 11:03:35 +02:00
  • ac846e906f fix unit tests for bias Daniel Bauer 2018-10-07 11:00:29 +02:00
  • 982cf9bad3 example wham output Daniel Bauer 2018-10-06 13:56:40 +02:00
  • 96365a3b4e store final PMF in a file Daniel Bauer 2018-10-06 13:51:02 +02:00
  • 9bbd5b5d7a renames histogramset to dataset Daniel Bauer 2018-10-06 12:34:53 +02:00
  • 206ff97e91 readme Daniel Bauer 2018-10-06 12:31:15 +02:00
  • be02724322 Merge branch 'cyclic' Daniel Bauer 2018-10-06 12:30:28 +02:00
  • 05c795b83c moved bias calculation methods to histogram and implemented cyclic conditions Daniel Bauer 2018-10-06 12:30:19 +02:00
  • c8b8e29c9c nd Daniel Bauer 2018-10-06 11:31:05 +02:00
  • 1caf7f6c63 fix data read Daniel Bauer 2018-10-06 11:30:13 +02:00
  • 0dc8e90c02 cleaned some io code Daniel Bauer 2018-10-06 11:05:14 +02:00
  • bab1046d1a add file extension to example files Daniel Bauer 2018-10-06 00:32:31 +02:00
  • b9c96c56a3 smaller example files Daniel Bauer 2018-10-06 00:27:47 +02:00
  • 0397d0311f readme Daniel Bauer 2018-10-06 00:15:15 +02:00
  • 6ee8eea1ab fix WHAM calculation by correctly setting F[0] to 0 Daniel Bauer 2018-10-06 00:12:38 +02:00
  • 03f8624e58 make metadata files relative Daniel Bauer 2018-10-06 00:11:48 +02:00
  • 2d9159d3a3 use full metadata file Daniel Bauer 2018-10-06 00:11:34 +02:00
  • 1ec2f3ac45 dump state periodically Daniel Bauer 2018-10-05 21:09:50 +02:00
  • 530ae7b7be remove unused import Daniel Bauer 2018-10-05 20:55:12 +02:00
  • 41117084e2 better default values for tolerance and max iterations Daniel Bauer 2018-10-05 20:24:14 +02:00
  • caff5ada74 window files are now relative to metadata.dat Daniel Bauer 2018-10-05 20:18:45 +02:00
  • a08c0dd228 added example files (dialanine angle) Daniel Bauer 2018-10-05 20:18:21 +02:00
  • 4ee4b13055 remove linked repo danijoo 2018-10-03 19:08:32 +02:00
  • d190cd07da init danijoo 2018-10-03 19:07:41 +02:00