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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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3cfdf79777
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Added type hints
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2023-12-28 11:52:58 +01:00 |
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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5267f6abac
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Updated version
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2023-12-06 15:47:20 +01:00 |
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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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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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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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9b45a1a7bd
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Applied black formatter
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2023-12-05 16:44:26 +01:00 |
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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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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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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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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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2904d1e4d8
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Removed cached from open
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2023-11-10 15:19:44 +01:00 |
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a75091aa95
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Adjusted type hint for load_and_concat_data
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2023-11-07 11:28:12 +01:00 |
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1a8134c002
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Added function to load data for multiply MDSystem
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2023-11-07 10:25:29 +01:00 |
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6a7027bb34
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Added missing functions from mdeval_skloth
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2023-11-06 16:34:43 +01:00 |
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118ed8e6af
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Added missing functions from mdeval_skloth
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2023-11-06 15:53:56 +01:00 |
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9c253a2f58
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Added test trajectory offset files to .gitignore
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2023-11-06 11:48:57 +01:00 |
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cf28882418
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Removed CachedReader
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2023-11-05 19:39:02 +01:00 |
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1aa5eed106
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Moved functions from mdeval_skloth and removed deprecated code
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2023-11-05 15:06:28 +01:00 |
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4b139db471
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Moved package files to src
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2023-11-05 12:01:26 +01:00 |
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22287d167d
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Fixed shear correction in pbc_points
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2023-10-18 15:33:19 +02:00 |
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5aec83b358
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Removed unused imports
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2023-10-13 16:53:10 +02:00 |
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9cbdd2b464
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Fixed vectors to take box of each frame
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2023-09-26 16:23:14 +02:00 |
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b17aa6b199
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Merge remote-tracking branch 'origin/main'
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2023-09-16 13:40:12 +02:00 |
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ec791ece8b
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Changed energy file reader to output a DataFrame
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2023-09-16 13:40:02 +02:00 |
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9fec40521e
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Exchanged setup.py with pyproject.toml
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2023-07-24 11:49:48 +02:00 |
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69715fd2a7
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Added multi_selector to shifted_correlation.
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2023-07-22 11:57:17 +02:00 |
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bc078f890b
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Changed requirements
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2023-07-03 13:23:15 +02:00 |
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sebastiankloth
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ef2a3b9f40
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Changed LICENSE
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2023-06-30 14:28:37 +02:00 |
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sebastiankloth
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f453aa6fa0
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Removed except clause in shifted_correlation to always raise an exception.
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2023-06-30 08:58:36 +02:00 |
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