Sebastian Kloth

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-10 11:41:11 +00:00

ba893881a3 Removed deprecated code

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-09 12:46:51 +00:00

a559f72221 Selector now checks for to many dimensions.

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-09 12:43:08 +00:00

0870a94b44 Selector now also works correctly on lists.

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-09 12:00:16 +00:00

7dd2074ee5 Renamed matrixes to matrices

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-08 06:42:10 +00:00

949ed877fb Added module for water structure parameters

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-05 15:36:39 +00:00

4f17cfe876 Added type hints and removed number_of_next_neighbors

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-05 15:34:21 +00:00

b39dd3c45f Changed type hint for pbc_points

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-05 15:30:52 +00:00

76db85d628 Added optional argument box to pbc_points

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-05 15:10:51 +00:00

b1cb9d99cf Marked old code as deprecated

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-05 15:04:19 +00:00

0968ff214c Completed new functions for free energy landscape calculations

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-04 15:25:29 +00:00

9d8965ace9 Added new function for adding distances from the pore center

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-02 14:54:48 +00:00

ec3f6b1c67 Added new function for energy calculations

skloth pushed to mdeval_dev at IPKM/mdevaluate

2024-01-02 09:17:32 +00:00

c9c4ffcc59 Updated version number

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-29 16:00:02 +00:00

62d05423c5 Added new function for finding maxima of occupation

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-28 14:18:12 +00:00

f48dff2ede Fixed imports in init files

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-28 13:40:20 +00:00

218574d50c Fixed circular import

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-28 13:16:14 +00:00

dffd06d3c0 Removed docs and example from repo since documentation will be done in the wiki

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-28 13:10:35 +00:00

4ace860436 Adjusted examples

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-28 13:10:20 +00:00

608cdb12eb Added type hints, refactored and deleted some functions

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-28 12:33:52 +00:00

f2806ca3ca Changed from len(index.shape) to index.ndim