IPKM/mdevaluate
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  • a4c365c4a1 Fixed bug in vectors() Sebastian Kloth 2023-11-12 17:37:15 +0100
  • 2904d1e4d8 Removed cached from open Sebastian Kloth 2023-11-10 15:19:44 +0100
  • a75091aa95 Adjusted type hint for load_and_concat_data Sebastian Kloth 2023-11-07 11:28:12 +0100
  • 1a8134c002 Added function to load data for multiply MDSystem Sebastian Kloth 2023-11-07 10:25:29 +0100
  • 6a7027bb34 Added missing functions from mdeval_skloth Sebastian Kloth 2023-11-06 16:34:43 +0100
  • 118ed8e6af Added missing functions from mdeval_skloth Sebastian Kloth 2023-11-06 15:53:56 +0100
  • 9c253a2f58 Added test trajectory offset files to .gitignore Sebastian Kloth 2023-11-06 11:48:57 +0100
  • cf28882418 Removed CachedReader Sebastian Kloth 2023-11-05 19:39:02 +0100
  • 1aa5eed106 Moved functions from mdeval_skloth and removed deprecated code Sebastian Kloth 2023-11-05 15:06:28 +0100
  • 4b139db471 Moved package files to src Sebastian Kloth 2023-11-05 12:01:26 +0100
  • 22287d167d Fixed shear correction in pbc_points Sebastian Kloth 2023-10-18 15:33:19 +0200
  • 5aec83b358 Removed unused imports Sebastian Kloth 2023-10-13 16:53:10 +0200
  • 9cbdd2b464 Fixed vectors to take box of each frame Sebastian Kloth 2023-09-26 16:23:14 +0200
  • b17aa6b199 Merge remote-tracking branch 'origin/main' Sebastian Kloth 2023-09-16 13:40:12 +0200
  • ec791ece8b Changed energy file reader to output a DataFrame Sebastian Kloth 2023-09-16 13:40:02 +0200
  • 9fec40521e Exchanged setup.py with pyproject.toml Sebastian Kloth 2023-07-24 11:49:48 +0200
  • 69715fd2a7 Added multi_selector to shifted_correlation. Sebastian Kloth 2023-07-22 11:57:17 +0200
  • bc078f890b Changed requirements Sebastian Kloth 2023-07-03 13:23:15 +0200
  • ef2a3b9f40 Changed LICENSE sebastiankloth 2023-06-30 14:28:37 +0200
  • f453aa6fa0 Removed except clause in shifted_correlation to always raise an exception. sebastiankloth 2023-06-30 08:58:36 +0200
  • 2125c4de47 Fix for shear sims in pbc_points sebastiankloth 2023-06-29 09:37:42 +0200
  • 3f4f155976 Added a comment for the latest change in pbc_points. sebastiankloth 2023-06-28 13:55:38 +0200
  • 76e44dde49 Changed pbc_points to allow to shift the box in the other direction for shear simulations. sebastiankloth 2023-06-28 13:53:37 +0200
  • 8146a9b270 Readded the try except block to shifted_correlation. sebastiankloth 2023-06-27 17:29:36 +0200
  • a1d0cee510 Changed open_energy to use MDAnalysis instead of Gromacs energy tool. sebastiankloth 2023-06-27 11:25:29 +0200
  • f6416756a3 Changed energy_reader to use MDAnalysis instead of Gromacs energy tool. sebastiankloth 2023-06-27 10:58:15 +0200
  • 578d3638a4 Removed delayed reader. sebastiankloth 2023-06-27 10:35:15 +0200
  • ef125c2a89 Used black for formatting. sebastiankloth 2023-06-27 10:26:23 +0200
  • a2164507d5 Added possibility to use more images with pbc_points. sebastiankloth 2023-06-21 13:03:05 +0200
  • a4b1105c54 Removed try except block from shifted_correlation. sebastiankloth 2023-06-16 08:41:19 +0200
  • f83b0c0cfb Changed requirement.txt sebastiankloth 2023-04-20 14:43:07 +0200
  • d89c903e5d Nojump matrix is now saved in data when trajectory dir is not writable sebastiankloth 2023-04-20 13:35:10 +0200
  • 78f0b3d727 Changed to load own nojump matrix first if not owner of trajectory sebastiankloth 2023-04-20 11:50:42 +0200
  • eaacdbf4ad Modified .gitignore sebastiankloth 2023-02-22 11:07:29 +0100
  • 57f0a23e00 Fixed shiftetd correlation for 1 node sebastiankloth 2023-01-23 11:06:20 +0100
  • e321c94c41 Changed error print into logger.warning sebastiankloth 2022-11-04 11:17:53 +0100
  • 8cdfb7a0dd Updated requirements.txt sebastiankloth 2022-11-04 11:00:26 +0100
  • 88e4fb964b Added docu to hbonds sebastiankloth 2022-11-04 08:46:31 +0100
  • a38e601fcb Adjusted functions to work with new pbc_poits sebastiankloth 2022-11-03 16:20:04 +0100
  • 0bd82ee281 Changed pbc_poits to general case sebastiankloth 2022-11-03 16:05:22 +0100
  • 4d257b00ee Added hbonds function sebastiankloth 2022-11-03 15:46:14 +0100
  • 3992dd4e07 Changed shifted_correlation to support parallelization and easy input of selectors sebastiankloth 2022-11-03 15:42:58 +0100
  • 9628053d26 Changed whole to only support simple sebastiankloth 2022-11-03 15:34:48 +0100
  • eea3973cda Changed version to 22.11 sebastiankloth 2022-11-03 14:17:49 +0100
  • 33db65b148 Changed autosave sebastiankloth 2022-11-03 14:17:28 +0100
  • 36eddfff1c Added allow_pickle in autosave_data sebastiankloth 2022-06-09 08:53:58 +0200
  • 93686c1361 Added allow_pickle in autosave_data sebastiankloth 2022-06-09 08:35:49 +0200
  • cfe7b9db4c Increased version sebastiankloth 2022-06-08 15:12:59 +0200
  • b2ce71cbdd Allow pickle for autosave sebastiankloth 2022-06-08 14:28:09 +0200
  • 39bccf8792 Changed energy_reader genfromtxt to loadtxt sebastiankloth 2022-05-25 16:39:41 +0200
  • 94a30b1d40 Changed requirements sebastiankloth 2022-05-25 10:03:30 +0200
  • fc975aef0c add option to specify charges and masses for .gro files sebastiankloth 2022-05-05 10:58:37 +0200
  • dee05b44f6 changed version sebastiankloth 2022-05-05 10:25:53 +0200
  • aee6e33d75 Changed version sebastiankloth 2022-05-03 15:18:28 +0200
  • c18a369473 Fixed index reader sebastiankloth 2022-05-03 15:15:12 +0200
  • 6c54848105 Reimplemented index reader sebastiankloth 2022-05-02 17:20:34 +0200
  • cefdcf7e21 Removed backups from energy reader sebastiankloth 2022-04-27 15:38:49 +0200
  • 82c9b9ee36 Added import for pandas sebastiankloth 2022-04-27 15:37:08 +0200
  • 1a263632b3 Added import for re sebastiankloth 2022-04-27 15:27:31 +0200
  • d064d8c963 Added import for subprocess sebastiankloth 2022-04-27 15:14:02 +0200
  • a2ae4ebfb2 Changed version sebastiankloth 2022-04-27 15:13:18 +0200
  • 635cd51f7a Changed version sebastiankloth 2022-04-27 14:23:08 +0200
  • 36a5d02b8c Adden new reader for energy files sebastiankloth 2022-04-27 14:16:04 +0200
  • 68b8e1a305 Initial version sebastiankloth 2022-04-20 14:08:38 +0200