Commit Graph

94 Commits

Author SHA1 Message Date
b66e920758 Updated type hints 2023-12-28 12:00:40 +01:00
3cfdf79777 Added type hints 2023-12-28 11:52:58 +01:00
bffcd56cdc Changed gr to work with time_average and use next_neighbors 2023-12-27 12:43:05 +01:00
cc3768925a Changed time_average to work similar to shifted_correlation 2023-12-26 16:57:53 +01:00
32e3541c4b Changed type hint for version from int to str 2023-12-26 16:40:43 +01:00
e91de71787 Combined selector and multi_selector in shifted_correlation and added type hints 2023-12-26 16:38:55 +01:00
476f7167b4 Moved functions around to circumvent a circular import 2023-12-26 16:06:38 +01:00
cedfd24bb3 Updated regex test for atom_subsets 2023-12-26 16:05:42 +01:00
cc185546d6 Small changes to type hints 2023-12-26 15:24:01 +01:00
eed94cfca6 Added type hints, adjusted imports, and doc strings 2023-12-26 12:55:53 +01:00
c00fc78f23 Added type hints, moved imports and classes around 2023-12-26 11:50:16 +01:00
8bad2861fa Updated doc strings and added type hints 2023-12-26 11:33:59 +01:00
aca9ba0723 Updated doc strings and added type hints 2023-12-26 11:29:21 +01:00
2615798088 Added dnn to next_neighbors 2023-12-26 11:07:30 +01:00
97e29e6de3 Refactored next_neighbors and added type hints 2023-12-26 11:05:16 +01:00
fd60cae3b8 Added type hints for return values 2023-12-26 11:04:17 +01:00
f48e037936 Started rewriting, adding type hints 2023-12-22 14:22:25 +01:00
2d7905315d Added cleanup_h5 to utils.py 2023-12-21 16:39:30 +01:00
21dcc7641b Adjusted van_hove_self to better work with shifted_correlation 2023-12-18 17:02:22 +01:00
e91defdc7a Added range for van Hove histogram 2023-12-13 13:49:47 +01:00
43ac510e7d renamed time from time package to pytime 2023-12-09 15:52:15 +01:00
c40ea052b8 Added new function for calculating the occupation matrix 2023-12-08 17:20:06 +01:00
5267f6abac Updated version 2023-12-06 15:47:20 +01:00
4efb221a80 Reworked while loops to for loops in free_energy_landscape.py 2023-12-06 15:38:15 +01:00
fa2e793354 Added test for get_fel 2023-12-06 10:55:55 +01:00
d8154d3c38 Initial commit of free_energy_landscape 2023-12-05 17:08:57 +01:00
9b45a1a7bd Applied black formatter 2023-12-05 16:44:26 +01:00
a7da9d7ec8 Merge remote-tracking branch 'origin/mdeval_dev' into mdeval_dev 2023-11-19 12:19:06 +01:00
ab3d9497d9 Added NoSuchNodeError to except in load_and_concat_data 2023-11-19 12:18:52 +01:00
57a492cb48 Fixed normal_vectors() and removed old pbc_diff 2023-11-13 16:26:06 +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