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f527d25864
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Changed dynamic calculations to include 2D cases
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2024-01-30 16:46:11 +01:00 |
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77771738ab
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Fixed parse jumps for triclinic box case
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2024-01-30 16:27:59 +01:00 |
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3e8fd04726
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Fixed construction of nojump trajectory for triclinic box case
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2024-01-29 18:21:36 +01:00 |
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02fed343f0
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Fixed rdf
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2024-01-23 11:01:43 +01:00 |
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5c17e04b38
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Added tables to dependencies
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2024-01-23 10:09:11 +01:00 |
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16233e2f2c
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Merge branch 'mdeval_dev'
# Conflicts:
# .gitignore
# doc/conf.py
# examples/plot_chi4.py
# examples/plot_isf.py
# examples/plot_spatialisf.py
# examples/plot_temperature.py
# src/mdevaluate/cli.py
# src/mdevaluate/correlation.py
# src/mdevaluate/distribution.py
# src/mdevaluate/functions.py
# test/test_atoms.py
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2024-01-16 16:54:54 +01:00 |
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87ffa1e67e
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Fixed to find dimension of selector output
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2024-01-16 13:39:48 +01:00 |
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5fdc9c8698
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Adjusted type hints
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2024-01-16 13:38:44 +01:00 |
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95b46c43be
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Changed input of hbonds to atom_indices
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2024-01-16 13:38:13 +01:00 |
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9200d31af6
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Fixed spelling
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2024-01-16 13:37:49 +01:00 |
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5d16c7de5e
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Cleaned up imports and renamed T to temperature
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2024-01-16 13:36:56 +01:00 |
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cf865930a5
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Added pytest as a requirement
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2024-01-10 15:50:42 +01:00 |
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13532b3db1
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Added time_distribution function
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2024-01-10 15:44:55 +01:00 |
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25cb3d38b3
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Added type hints
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2024-01-10 15:11:42 +01:00 |
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9e9c865cf9
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Adjusted tests
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2024-01-10 12:41:18 +01:00 |
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ba893881a3
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Removed deprecated code
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2024-01-10 12:41:06 +01:00 |
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a559f72221
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Selector now checks for to many dimensions.
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2024-01-09 13:46:46 +01:00 |
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0870a94b44
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Selector now also works correctly on lists.
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2024-01-09 13:43:04 +01:00 |
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7dd2074ee5
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Renamed matrixes to matrices
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2024-01-09 13:00:12 +01:00 |
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949ed877fb
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Added module for water structure parameters
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2024-01-08 07:42:04 +01:00 |
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4f17cfe876
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Added type hints and removed number_of_next_neighbors
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2024-01-05 16:36:34 +01:00 |
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b39dd3c45f
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Changed type hint for pbc_points
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2024-01-05 16:34:18 +01:00 |
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76db85d628
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Added optional argument box to pbc_points
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2024-01-05 16:30:47 +01:00 |
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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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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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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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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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c9c4ffcc59
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Updated version number
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2024-01-02 10:17:27 +01:00 |
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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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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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218574d50c
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Fixed circular import
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2023-12-28 14:40:11 +01:00 |
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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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4ace860436
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Adjusted examples
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2023-12-28 14:10:30 +01:00 |
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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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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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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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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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0dd6daa941
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Reorganized imports
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2023-12-28 12:43:06 +01:00 |
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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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cc08f5ae50
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Added type hints
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2023-12-28 12:13:53 +01:00 |
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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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