 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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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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skloth
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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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skloth
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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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skloth
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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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skloth
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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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skloth
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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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skloth
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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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skloth
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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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skloth
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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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