|
|
7d8c5d849d
|
Added tests for shifted_correlation
|
2024-06-14 10:10:37 +02:00 |
|
|
|
c09549902a
|
Added Robins adjustments for FEL
|
2024-05-27 14:27:09 +02:00 |
|
|
|
b7bb8cb379
|
Merge branch 'refs/heads/mdeval_dev'
|
2024-05-02 16:18:18 +02:00 |
|
|
|
33c4756e34
|
Fixed frame-index selection in occupancy calculation.
|
2024-05-02 16:17:54 +02:00 |
|
|
|
7b9f8b6773
|
Merge branch 'mdeval_dev'
|
2024-03-05 13:58:15 +01:00 |
|
|
|
c89cead81c
|
Moved KDTree build up in its own function and made find_maxima query for each point separately.
|
2024-03-05 13:57:55 +01:00 |
|
|
|
31eb145a13
|
Merge branch 'mdeval_dev'
# Conflicts:
# src/mdevaluate/coordinates.py
|
2024-02-26 14:20:12 +01:00 |
|
|
|
af3758cbef
|
Fixed iter in Coordinates
|
2024-02-26 14:18:23 +01:00 |
|
|
|
93d020a4de
|
Updated fel test to run faster
|
2024-02-26 14:14:29 +01:00 |
|
|
|
b5395098ce
|
Fixed iter of Coordinates after last change
|
2024-02-26 13:57:44 +01:00 |
|
|
|
5e80701562
|
Coordinates returns now correct length after slicing
|
2024-02-26 13:50:46 +01:00 |
|
|
|
363e420cd8
|
Fixed chill ice_cluster_traj() function
|
2024-02-16 11:11:17 +01:00 |
|
|
|
6b77ef78e1
|
Fixed chill selector_ice() function
|
2024-02-15 11:49:20 +01:00 |
|
|
|
0c940115af
|
Fixed LSI
|
2024-02-08 17:24:44 +01:00 |
|
|
|
b0f29907df
|
Updated fel to triclinic box case
|
2024-02-08 17:24:22 +01:00 |
|
|
|
37bf496b21
|
Fixed reading nojump_matrices from non-writable directories
|
2024-02-06 13:29:38 +01:00 |
|
|
|
befaef2dfa
|
Fixed van Hove calculation in plane
|
2024-02-06 09:38:38 +01:00 |
|
|
|
8ea7da5d2f
|
Removed prints from number_of_neighbors
|
2024-01-31 15:36:51 +01:00 |
|
|
|
b405842452
|
Changed version number
|
2024-01-31 11:32:52 +01:00 |
|
|
|
f5cf453d61
|
Fixed isf for 2d case
|
2024-01-31 11:32:29 +01:00 |
|
|
|
4394f70530
|
Fixed pyproject.toml
|
2024-01-31 09:02:57 +01:00 |
|
|
|
298da3818d
|
Changed parameter normed to density in np.histogram
|
2024-01-31 09:02:36 +01:00 |
|
|
|
d9278eed83
|
Removed prints from rdf
|
2024-01-31 08:59:39 +01:00 |
|
|
|
787882810c
|
Added pyedr in requirements.txt
|
2024-01-30 17:03:57 +01:00 |
|
|
|
f527d25864
|
Changed dynamic calculations to include 2D cases
|
2024-01-30 16:46:11 +01:00 |
|
|
|
77771738ab
|
Fixed parse jumps for triclinic box case
|
2024-01-30 16:27:59 +01:00 |
|
|
|
3e8fd04726
|
Fixed construction of nojump trajectory for triclinic box case
|
2024-01-29 18:21:36 +01:00 |
|
|
|
02fed343f0
|
Fixed rdf
|
2024-01-23 11:01:43 +01:00 |
|
|
|
5c17e04b38
|
Added tables to dependencies
|
2024-01-23 10:09:11 +01:00 |
|
|
|
16233e2f2c
|
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
|
2024-01-16 16:54:54 +01:00 |
|
|
|
87ffa1e67e
|
Fixed to find dimension of selector output
|
2024-01-16 13:39:48 +01:00 |
|
|
|
5fdc9c8698
|
Adjusted type hints
|
2024-01-16 13:38:44 +01:00 |
|
|
|
95b46c43be
|
Changed input of hbonds to atom_indices
|
2024-01-16 13:38:13 +01:00 |
|
|
|
9200d31af6
|
Fixed spelling
|
2024-01-16 13:37:49 +01:00 |
|
|
|
5d16c7de5e
|
Cleaned up imports and renamed T to temperature
|
2024-01-16 13:36:56 +01:00 |
|
|
|
cf865930a5
|
Added pytest as a requirement
|
2024-01-10 15:50:42 +01:00 |
|
|
|
13532b3db1
|
Added time_distribution function
|
2024-01-10 15:44:55 +01:00 |
|
|
|
25cb3d38b3
|
Added type hints
|
2024-01-10 15:11:42 +01:00 |
|
|
|
9e9c865cf9
|
Adjusted tests
|
2024-01-10 12:41:18 +01:00 |
|
|
|
ba893881a3
|
Removed deprecated code
|
2024-01-10 12:41:06 +01:00 |
|
|
|
a559f72221
|
Selector now checks for to many dimensions.
|
2024-01-09 13:46:46 +01:00 |
|
|
|
0870a94b44
|
Selector now also works correctly on lists.
|
2024-01-09 13:43:04 +01:00 |
|
|
|
7dd2074ee5
|
Renamed matrixes to matrices
|
2024-01-09 13:00:12 +01:00 |
|
|
|
949ed877fb
|
Added module for water structure parameters
|
2024-01-08 07:42:04 +01:00 |
|
|
|
4f17cfe876
|
Added type hints and removed number_of_next_neighbors
|
2024-01-05 16:36:34 +01:00 |
|
|
|
b39dd3c45f
|
Changed type hint for pbc_points
|
2024-01-05 16:34:18 +01:00 |
|
|
|
76db85d628
|
Added optional argument box to pbc_points
|
2024-01-05 16:30:47 +01:00 |
|
|
|
b1cb9d99cf
|
Marked old code as deprecated
|
2024-01-05 16:10:46 +01:00 |
|
|
|
0968ff214c
|
Completed new functions for free energy landscape calculations
|
2024-01-05 16:04:14 +01:00 |
|
|
|
9d8965ace9
|
Added new function for adding distances from the pore center
|
2024-01-04 16:25:23 +01:00 |
|
