|
|
25cb3d38b3
|
Added type hints
|
2024-01-10 15:11:42 +01:00 |
|
|
|
9e9c865cf9
|
Adjusted tests
|
2024-01-10 12:41:18 +01:00 |
|
|
|
ba893881a3
|
Removed deprecated code
|
2024-01-10 12:41:06 +01:00 |
|
|
|
a559f72221
|
Selector now checks for to many dimensions.
|
2024-01-09 13:46:46 +01:00 |
|
|
|
0870a94b44
|
Selector now also works correctly on lists.
|
2024-01-09 13:43:04 +01:00 |
|
|
|
7dd2074ee5
|
Renamed matrixes to matrices
|
2024-01-09 13:00:12 +01:00 |
|
|
|
949ed877fb
|
Added module for water structure parameters
|
2024-01-08 07:42:04 +01:00 |
|
|
|
4f17cfe876
|
Added type hints and removed number_of_next_neighbors
|
2024-01-05 16:36:34 +01:00 |
|
|
|
b39dd3c45f
|
Changed type hint for pbc_points
|
2024-01-05 16:34:18 +01:00 |
|
|
|
76db85d628
|
Added optional argument box to pbc_points
|
2024-01-05 16:30:47 +01:00 |
|
|
|
b1cb9d99cf
|
Marked old code as deprecated
|
2024-01-05 16:10:46 +01:00 |
|
|
|
0968ff214c
|
Completed new functions for free energy landscape calculations
|
2024-01-05 16:04:14 +01:00 |
|
|
|
9d8965ace9
|
Added new function for adding distances from the pore center
|
2024-01-04 16:25:23 +01:00 |
|
|
|
ec3f6b1c67
|
Added new function for energy calculations
|
2024-01-02 15:54:43 +01:00 |
|
|
|
c9c4ffcc59
|
Updated version number
|
2024-01-02 10:17:27 +01:00 |
|
|
|
62d05423c5
|
Added new function for finding maxima of occupation
|
2023-12-29 16:59:56 +01:00 |
|
|
|
f48dff2ede
|
Fixed imports in init files
|
2023-12-28 15:18:08 +01:00 |
|
|
|
218574d50c
|
Fixed circular import
|
2023-12-28 14:40:11 +01:00 |
|
|
|
dffd06d3c0
|
Removed docs and example from repo since documentation will be done in the wiki
|
2023-12-28 14:16:07 +01:00 |
|
|
|
4ace860436
|
Adjusted examples
|
2023-12-28 14:10:30 +01:00 |
|
|
|
608cdb12eb
|
Added type hints, refactored and deleted some functions
|
2023-12-28 14:10:16 +01:00 |
|
|
|
f2806ca3ca
|
Changed from len(index.shape) to index.ndim
|
2023-12-28 13:33:47 +01:00 |
|
|
|
4a6c02627a
|
Added tables to requirements.txt
|
2023-12-28 13:30:05 +01:00 |
|
|
|
b4f9b98876
|
Switched to numpy histogram
|
2023-12-28 13:29:43 +01:00 |
|
|
|
0dd6daa941
|
Reorganized imports
|
2023-12-28 12:43:06 +01:00 |
|
|
|
94d67496ba
|
Added type hints
|
2023-12-28 12:42:43 +01:00 |
|
|
|
cc08f5ae50
|
Added type hints
|
2023-12-28 12:13:53 +01:00 |
|
|
|
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 |
|
