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cf7ef06c67
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Merge pull request 'apply selection and scaling with current box after delta in jumps has been cached or calculated directly. this should fix using nojump on NPT simulations' (#6) from fix/nojump_and_npt_caching into main
Reviewed-on: #6
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2025-08-19 12:55:43 +00:00 |
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robrobo
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9ff3badab1
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have to wrap delta with np.array to make sure it is ndarray and result stays CoordinateFrame
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2025-08-14 16:33:37 +02:00 |
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robrobo
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492098fe01
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apply selection and scaling with current box after delta in jumps has been cached or calculated directly. this should fix using nojump on NPT simulations
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2025-08-09 16:11:24 +02:00 |
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65ac6e9143
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Merge pull request 'using pbc_diff now in tetrahedral_order parameter calcul since reference positions will not be periodic images in the default use case' (ation,#5) from fix/tetrahedral_order_pbc into main
Reviewed-on: #5
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2025-07-21 11:57:15 +00:00 |
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robrobo
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4047db209c
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using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case
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2025-07-11 20:59:30 +02:00 |
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90bd90a608
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Merge pull request 'Added some ordering to checksums from FunctionType since these could depending on input fail to be deterministic' (#2) from fix_nondeterministic_checksum into main
Reviewed-on: #2
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2025-06-16 18:45:48 +00:00 |
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robrobo
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67d3e70a66
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Added some ordering to checksums from FunctionType since these could depending on input fail to be deterministic
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2025-06-16 20:09:50 +02:00 |
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c09549902a
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Added Robins adjustments for FEL
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2024-05-27 14:27:09 +02:00 |
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b7bb8cb379
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Merge branch 'refs/heads/mdeval_dev'
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2024-05-02 16:18:18 +02:00 |
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33c4756e34
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Fixed frame-index selection in occupancy calculation.
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2024-05-02 16:17:54 +02:00 |
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7b9f8b6773
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Merge branch 'mdeval_dev'
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2024-03-05 13:58:15 +01:00 |
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c89cead81c
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Moved KDTree build up in its own function and made find_maxima query for each point separately.
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2024-03-05 13:57:55 +01:00 |
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31eb145a13
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Merge branch 'mdeval_dev'
# Conflicts:
# src/mdevaluate/coordinates.py
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2024-02-26 14:20:12 +01:00 |
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af3758cbef
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Fixed iter in Coordinates
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2024-02-26 14:18:23 +01:00 |
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93d020a4de
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Updated fel test to run faster
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2024-02-26 14:14:29 +01:00 |
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b5395098ce
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Fixed iter of Coordinates after last change
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2024-02-26 13:57:44 +01:00 |
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5e80701562
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Coordinates returns now correct length after slicing
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2024-02-26 13:50:46 +01:00 |
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363e420cd8
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Fixed chill ice_cluster_traj() function
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2024-02-16 11:11:17 +01:00 |
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6b77ef78e1
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Fixed chill selector_ice() function
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2024-02-15 11:49:20 +01:00 |
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0c940115af
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Fixed LSI
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2024-02-08 17:24:44 +01:00 |
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b0f29907df
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Updated fel to triclinic box case
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2024-02-08 17:24:22 +01:00 |
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37bf496b21
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Fixed reading nojump_matrices from non-writable directories
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2024-02-06 13:29:38 +01:00 |
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befaef2dfa
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Fixed van Hove calculation in plane
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2024-02-06 09:38:38 +01:00 |
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8ea7da5d2f
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Removed prints from number_of_neighbors
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2024-01-31 15:36:51 +01:00 |
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b405842452
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Changed version number
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2024-01-31 11:32:52 +01:00 |
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f5cf453d61
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Fixed isf for 2d case
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2024-01-31 11:32:29 +01:00 |
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4394f70530
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Fixed pyproject.toml
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2024-01-31 09:02:57 +01:00 |
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298da3818d
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Changed parameter normed to density in np.histogram
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2024-01-31 09:02:36 +01:00 |
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d9278eed83
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Removed prints from rdf
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2024-01-31 08:59:39 +01:00 |
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787882810c
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Added pyedr in requirements.txt
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2024-01-30 17:03:57 +01:00 |
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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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