 skloth
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b1cb9d99cf
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Marked old code as deprecated
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2024-01-05 16:10:46 +01:00 |
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skloth
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0968ff214c
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Completed new functions for free energy landscape calculations
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2024-01-05 16:04:14 +01:00 |
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skloth
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9d8965ace9
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Added new function for adding distances from the pore center
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2024-01-04 16:25:23 +01:00 |
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skloth
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ec3f6b1c67
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Added new function for energy calculations
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2024-01-02 15:54:43 +01:00 |
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skloth
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c9c4ffcc59
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Updated version number
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2024-01-02 10:17:27 +01:00 |
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skloth
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62d05423c5
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Added new function for finding maxima of occupation
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2023-12-29 16:59:56 +01:00 |
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skloth
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f48dff2ede
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Fixed imports in init files
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2023-12-28 15:18:08 +01:00 |
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skloth
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218574d50c
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Fixed circular import
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2023-12-28 14:40:11 +01:00 |
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skloth
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dffd06d3c0
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Removed docs and example from repo since documentation will be done in the wiki
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2023-12-28 14:16:07 +01:00 |
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skloth
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4ace860436
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Adjusted examples
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2023-12-28 14:10:30 +01:00 |
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skloth
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608cdb12eb
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Added type hints, refactored and deleted some functions
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2023-12-28 14:10:16 +01:00 |
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skloth
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f2806ca3ca
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Changed from len(index.shape) to index.ndim
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2023-12-28 13:33:47 +01:00 |
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skloth
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4a6c02627a
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Added tables to requirements.txt
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2023-12-28 13:30:05 +01:00 |
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skloth
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b4f9b98876
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Switched to numpy histogram
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2023-12-28 13:29:43 +01:00 |
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skloth
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0dd6daa941
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Reorganized imports
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2023-12-28 12:43:06 +01:00 |
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skloth
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94d67496ba
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Added type hints
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2023-12-28 12:42:43 +01:00 |
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skloth
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cc08f5ae50
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Added type hints
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2023-12-28 12:13:53 +01:00 |
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skloth
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b66e920758
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Updated type hints
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2023-12-28 12:00:40 +01:00 |
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skloth
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3cfdf79777
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Added type hints
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2023-12-28 11:52:58 +01:00 |
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skloth
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bffcd56cdc
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Changed gr to work with time_average and use next_neighbors
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2023-12-27 12:43:05 +01:00 |
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skloth
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cc3768925a
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Changed time_average to work similar to shifted_correlation
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2023-12-26 16:57:53 +01:00 |
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skloth
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32e3541c4b
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Changed type hint for version from int to str
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2023-12-26 16:40:43 +01:00 |
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skloth
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e91de71787
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Combined selector and multi_selector in shifted_correlation and added type hints
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2023-12-26 16:38:55 +01:00 |
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skloth
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476f7167b4
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Moved functions around to circumvent a circular import
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2023-12-26 16:06:38 +01:00 |
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skloth
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cedfd24bb3
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Updated regex test for atom_subsets
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2023-12-26 16:05:42 +01:00 |
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skloth
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cc185546d6
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Small changes to type hints
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2023-12-26 15:24:01 +01:00 |
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skloth
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eed94cfca6
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Added type hints, adjusted imports, and doc strings
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2023-12-26 12:55:53 +01:00 |
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skloth
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c00fc78f23
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Added type hints, moved imports and classes around
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2023-12-26 11:50:16 +01:00 |
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skloth
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8bad2861fa
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Updated doc strings and added type hints
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2023-12-26 11:33:59 +01:00 |
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skloth
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aca9ba0723
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Updated doc strings and added type hints
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2023-12-26 11:29:21 +01:00 |
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skloth
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2615798088
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Added dnn to next_neighbors
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2023-12-26 11:07:30 +01:00 |
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skloth
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97e29e6de3
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Refactored next_neighbors and added type hints
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2023-12-26 11:05:16 +01:00 |
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skloth
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fd60cae3b8
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Added type hints for return values
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2023-12-26 11:04:17 +01:00 |
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skloth
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f48e037936
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Started rewriting, adding type hints
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2023-12-22 14:22:25 +01:00 |
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skloth
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2d7905315d
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Added cleanup_h5 to utils.py
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2023-12-21 16:39:30 +01:00 |
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skloth
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21dcc7641b
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Adjusted van_hove_self to better work with shifted_correlation
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2023-12-18 17:02:22 +01:00 |
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skloth
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62705da6f3
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Moved files and reformatted some
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2023-12-18 14:47:22 +01:00 |
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skloth
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e91defdc7a
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Added range for van Hove histogram
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2023-12-13 13:49:47 +01:00 |
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skloth
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43ac510e7d
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renamed time from time package to pytime
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2023-12-09 15:52:15 +01:00 |
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skloth
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c40ea052b8
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Added new function for calculating the occupation matrix
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2023-12-08 17:20:06 +01:00 |
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skloth
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5267f6abac
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Updated version
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2023-12-06 15:47:20 +01:00 |
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skloth
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b4486ff265
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Added slices to CoordinatesMap
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2023-12-06 15:44:33 +01:00 |
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skloth
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4efb221a80
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Reworked while loops to for loops in free_energy_landscape.py
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2023-12-06 15:38:15 +01:00 |
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skloth
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fa2e793354
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Added test for get_fel
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2023-12-06 10:55:55 +01:00 |
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skloth
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d8154d3c38
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Initial commit of free_energy_landscape
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2023-12-05 17:08:57 +01:00 |
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skloth
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9b45a1a7bd
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Applied black formatter
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2023-12-05 16:44:26 +01:00 |
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skloth
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a7da9d7ec8
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Merge remote-tracking branch 'origin/mdeval_dev' into mdeval_dev
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2023-11-19 12:19:06 +01:00 |
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skloth
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ab3d9497d9
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Added NoSuchNodeError to except in load_and_concat_data
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2023-11-19 12:18:52 +01:00 |
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skloth
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57a492cb48
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Fixed normal_vectors() and removed old pbc_diff
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2023-11-13 16:26:06 +01:00 |
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skloth
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a4c365c4a1
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Fixed bug in vectors()
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2023-11-12 17:37:15 +01:00 |
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