Commit Graph

65 Commits

Author SHA1 Message Date
ab3d9497d9 Added NoSuchNodeError to except in load_and_concat_data 2023-11-19 12:18:52 +01:00
a4c365c4a1 Fixed bug in vectors() 2023-11-12 17:37:15 +01:00
2904d1e4d8 Removed cached from open 2023-11-10 15:19:44 +01:00
a75091aa95 Adjusted type hint for load_and_concat_data 2023-11-07 11:28:12 +01:00
1a8134c002 Added function to load data for multiply MDSystem 2023-11-07 10:25:29 +01:00
6a7027bb34 Added missing functions from mdeval_skloth 2023-11-06 16:34:43 +01:00
118ed8e6af Added missing functions from mdeval_skloth 2023-11-06 15:53:56 +01:00
9c253a2f58 Added test trajectory offset files to .gitignore 2023-11-06 11:48:57 +01:00
cf28882418 Removed CachedReader 2023-11-05 19:39:02 +01:00
1aa5eed106 Moved functions from mdeval_skloth and removed deprecated code 2023-11-05 15:06:28 +01:00
4b139db471 Moved package files to src 2023-11-05 12:01:26 +01:00
22287d167d Fixed shear correction in pbc_points 2023-10-18 15:33:19 +02:00
5aec83b358 Removed unused imports 2023-10-13 16:53:10 +02:00
9cbdd2b464 Fixed vectors to take box of each frame 2023-09-26 16:23:14 +02:00
b17aa6b199 Merge remote-tracking branch 'origin/main' 2023-09-16 13:40:12 +02:00
ec791ece8b Changed energy file reader to output a DataFrame 2023-09-16 13:40:02 +02:00
9fec40521e Exchanged setup.py with pyproject.toml 2023-07-24 11:49:48 +02:00
69715fd2a7 Added multi_selector to shifted_correlation. 2023-07-22 11:57:17 +02:00
bc078f890b Changed requirements 2023-07-03 13:23:15 +02:00
sebastiankloth
ef2a3b9f40 Changed LICENSE 2023-06-30 14:28:37 +02:00
sebastiankloth
f453aa6fa0 Removed except clause in shifted_correlation to always raise an exception. 2023-06-30 08:58:36 +02:00
sebastiankloth
2125c4de47 Fix for shear sims in pbc_points 2023-06-29 09:37:42 +02:00
sebastiankloth
3f4f155976 Added a comment for the latest change in pbc_points. 2023-06-28 13:55:38 +02:00
sebastiankloth
76e44dde49 Changed pbc_points to allow to shift the box in the other direction for shear simulations. 2023-06-28 13:53:37 +02:00
sebastiankloth
8146a9b270 Readded the try except block to shifted_correlation. 2023-06-27 17:29:36 +02:00
sebastiankloth
a1d0cee510 Changed open_energy to use MDAnalysis instead of Gromacs energy tool. 2023-06-27 11:25:29 +02:00
sebastiankloth
f6416756a3 Changed energy_reader to use MDAnalysis instead of Gromacs energy tool. 2023-06-27 10:58:15 +02:00
sebastiankloth
578d3638a4 Removed delayed reader. 2023-06-27 10:35:15 +02:00
sebastiankloth
ef125c2a89 Used black for formatting. 2023-06-27 10:26:23 +02:00
sebastiankloth
a2164507d5 Added possibility to use more images with pbc_points. 2023-06-21 13:03:05 +02:00
sebastiankloth
a4b1105c54 Removed try except block from shifted_correlation. 2023-06-16 08:41:19 +02:00
sebastiankloth
f83b0c0cfb Changed requirement.txt 2023-04-20 14:43:07 +02:00
sebastiankloth
d89c903e5d Nojump matrix is now saved in data when trajectory dir is not writable 2023-04-20 13:35:10 +02:00
sebastiankloth
78f0b3d727 Changed to load own nojump matrix first if not owner of trajectory 2023-04-20 11:50:42 +02:00
sebastiankloth
eaacdbf4ad Modified .gitignore 2023-02-22 11:07:29 +01:00
sebastiankloth
57f0a23e00 Fixed shiftetd correlation for 1 node 2023-01-23 11:06:20 +01:00
sebastiankloth
e321c94c41 Changed error print into logger.warning 2022-11-04 11:17:53 +01:00
sebastiankloth
8cdfb7a0dd Updated requirements.txt 2022-11-04 11:00:26 +01:00
sebastiankloth
88e4fb964b Added docu to hbonds 2022-11-04 08:46:31 +01:00
sebastiankloth
a38e601fcb Adjusted functions to work with new pbc_poits 2022-11-03 16:20:04 +01:00
sebastiankloth
0bd82ee281 Changed pbc_poits to general case 2022-11-03 16:05:22 +01:00
sebastiankloth
4d257b00ee Added hbonds function 2022-11-03 15:46:14 +01:00
sebastiankloth
3992dd4e07 Changed shifted_correlation to support parallelization and easy input of selectors 2022-11-03 15:42:58 +01:00
sebastiankloth
9628053d26 Changed whole to only support simple 2022-11-03 15:34:48 +01:00
sebastiankloth
eea3973cda Changed version to 22.11 2022-11-03 14:17:49 +01:00
sebastiankloth
33db65b148 Changed autosave 2022-11-03 14:17:28 +01:00
sebastiankloth
36eddfff1c Added allow_pickle in autosave_data 2022-06-09 08:53:58 +02:00
sebastiankloth
93686c1361 Added allow_pickle in autosave_data 2022-06-09 08:35:49 +02:00
sebastiankloth
cfe7b9db4c Increased version 2022-06-08 15:12:59 +02:00
sebastiankloth
b2ce71cbdd Allow pickle for autosave 2022-06-08 14:28:09 +02:00