|
|
62705da6f3
|
Moved files and reformatted some
|
2023-12-18 14:47:22 +01:00 |
|
|
|
b4486ff265
|
Added slices to CoordinatesMap
|
2023-12-06 15:44:33 +01:00 |
|
|
|
22287d167d
|
Fixed shear correction in pbc_points
|
2023-10-18 15:33:19 +02:00 |
|
|
|
5aec83b358
|
Removed unused imports
|
2023-10-13 16:53:10 +02:00 |
|
|
|
9cbdd2b464
|
Fixed vectors to take box of each frame
|
2023-09-26 16:23:14 +02:00 |
|
|
|
b17aa6b199
|
Merge remote-tracking branch 'origin/main'
|
2023-09-16 13:40:12 +02:00 |
|
|
|
ec791ece8b
|
Changed energy file reader to output a DataFrame
|
2023-09-16 13:40:02 +02:00 |
|
|
|
9fec40521e
|
Exchanged setup.py with pyproject.toml
|
2023-07-24 11:49:48 +02:00 |
|
|
|
69715fd2a7
|
Added multi_selector to shifted_correlation.
|
2023-07-22 11:57:17 +02:00 |
|
|
|
bc078f890b
|
Changed requirements
|
2023-07-03 13:23:15 +02:00 |
|
sebastiankloth
|
ef2a3b9f40
|
Changed LICENSE
|
2023-06-30 14:28:37 +02:00 |
|
sebastiankloth
|
f453aa6fa0
|
Removed except clause in shifted_correlation to always raise an exception.
|
2023-06-30 08:58:36 +02:00 |
|
sebastiankloth
|
2125c4de47
|
Fix for shear sims in pbc_points
|
2023-06-29 09:37:42 +02:00 |
|
sebastiankloth
|
3f4f155976
|
Added a comment for the latest change in pbc_points.
|
2023-06-28 13:55:38 +02:00 |
|
sebastiankloth
|
76e44dde49
|
Changed pbc_points to allow to shift the box in the other direction for shear simulations.
|
2023-06-28 13:53:37 +02:00 |
|
sebastiankloth
|
8146a9b270
|
Readded the try except block to shifted_correlation.
|
2023-06-27 17:29:36 +02:00 |
|
sebastiankloth
|
a1d0cee510
|
Changed open_energy to use MDAnalysis instead of Gromacs energy tool.
|
2023-06-27 11:25:29 +02:00 |
|
sebastiankloth
|
f6416756a3
|
Changed energy_reader to use MDAnalysis instead of Gromacs energy tool.
|
2023-06-27 10:58:15 +02:00 |
|
sebastiankloth
|
578d3638a4
|
Removed delayed reader.
|
2023-06-27 10:35:15 +02:00 |
|
sebastiankloth
|
ef125c2a89
|
Used black for formatting.
|
2023-06-27 10:26:23 +02:00 |
|
sebastiankloth
|
a2164507d5
|
Added possibility to use more images with pbc_points.
|
2023-06-21 13:03:05 +02:00 |
|
sebastiankloth
|
a4b1105c54
|
Removed try except block from shifted_correlation.
|
2023-06-16 08:41:19 +02:00 |
|
sebastiankloth
|
f83b0c0cfb
|
Changed requirement.txt
|
2023-04-20 14:43:07 +02:00 |
|
sebastiankloth
|
d89c903e5d
|
Nojump matrix is now saved in data when trajectory dir is not writable
|
2023-04-20 13:35:10 +02:00 |
|
sebastiankloth
|
78f0b3d727
|
Changed to load own nojump matrix first if not owner of trajectory
|
2023-04-20 11:50:42 +02:00 |
|
sebastiankloth
|
eaacdbf4ad
|
Modified .gitignore
|
2023-02-22 11:07:29 +01:00 |
|
sebastiankloth
|
57f0a23e00
|
Fixed shiftetd correlation for 1 node
|
2023-01-23 11:06:20 +01:00 |
|
sebastiankloth
|
e321c94c41
|
Changed error print into logger.warning
|
2022-11-04 11:17:53 +01:00 |
|
sebastiankloth
|
8cdfb7a0dd
|
Updated requirements.txt
|
2022-11-04 11:00:26 +01:00 |
|
sebastiankloth
|
88e4fb964b
|
Added docu to hbonds
|
2022-11-04 08:46:31 +01:00 |
|
sebastiankloth
|
a38e601fcb
|
Adjusted functions to work with new pbc_poits
|
2022-11-03 16:20:04 +01:00 |
|
sebastiankloth
|
0bd82ee281
|
Changed pbc_poits to general case
|
2022-11-03 16:05:22 +01:00 |
|
sebastiankloth
|
4d257b00ee
|
Added hbonds function
|
2022-11-03 15:46:14 +01:00 |
|
sebastiankloth
|
3992dd4e07
|
Changed shifted_correlation to support parallelization and easy input of selectors
|
2022-11-03 15:42:58 +01:00 |
|
sebastiankloth
|
9628053d26
|
Changed whole to only support simple
|
2022-11-03 15:34:48 +01:00 |
|
sebastiankloth
|
eea3973cda
|
Changed version to 22.11
|
2022-11-03 14:17:49 +01:00 |
|
sebastiankloth
|
33db65b148
|
Changed autosave
|
2022-11-03 14:17:28 +01:00 |
|
sebastiankloth
|
36eddfff1c
|
Added allow_pickle in autosave_data
|
2022-06-09 08:53:58 +02:00 |
|
sebastiankloth
|
93686c1361
|
Added allow_pickle in autosave_data
|
2022-06-09 08:35:49 +02:00 |
|
sebastiankloth
|
cfe7b9db4c
|
Increased version
|
2022-06-08 15:12:59 +02:00 |
|
sebastiankloth
|
b2ce71cbdd
|
Allow pickle for autosave
|
2022-06-08 14:28:09 +02:00 |
|
sebastiankloth
|
39bccf8792
|
Changed energy_reader genfromtxt to loadtxt
|
2022-05-25 16:39:41 +02:00 |
|
sebastiankloth
|
94a30b1d40
|
Changed requirements
|
2022-05-25 10:03:30 +02:00 |
|
sebastiankloth
|
fc975aef0c
|
add option to specify charges and masses for .gro files
|
2022-05-05 10:58:37 +02:00 |
|
sebastiankloth
|
dee05b44f6
|
changed version
|
2022-05-05 10:25:53 +02:00 |
|
sebastiankloth
|
aee6e33d75
|
Changed version
|
2022-05-03 15:18:28 +02:00 |
|
sebastiankloth
|
c18a369473
|
Fixed index reader
|
2022-05-03 15:15:12 +02:00 |
|
sebastiankloth
|
6c54848105
|
Reimplemented index reader
|
2022-05-02 17:20:34 +02:00 |
|
sebastiankloth
|
cefdcf7e21
|
Removed backups from energy reader
|
2022-04-27 15:38:49 +02:00 |
|
sebastiankloth
|
82c9b9ee36
|
Added import for pandas
|
2022-04-27 15:37:08 +02:00 |
|
