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b17aa6b199
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Merge remote-tracking branch 'origin/main'
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2023-09-16 13:40:12 +02:00 |
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ec791ece8b
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Changed energy file reader to output a DataFrame
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2023-09-16 13:40:02 +02:00 |
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9fec40521e
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Exchanged setup.py with pyproject.toml
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2023-07-24 11:49:48 +02:00 |
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69715fd2a7
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Added multi_selector to shifted_correlation.
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2023-07-22 11:57:17 +02:00 |
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bc078f890b
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Changed requirements
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2023-07-03 13:23:15 +02:00 |
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sebastiankloth
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ef2a3b9f40
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Changed LICENSE
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2023-06-30 14:28:37 +02:00 |
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sebastiankloth
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f453aa6fa0
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Removed except clause in shifted_correlation to always raise an exception.
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2023-06-30 08:58:36 +02:00 |
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sebastiankloth
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2125c4de47
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Fix for shear sims in pbc_points
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2023-06-29 09:37:42 +02:00 |
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sebastiankloth
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3f4f155976
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Added a comment for the latest change in pbc_points.
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2023-06-28 13:55:38 +02:00 |
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sebastiankloth
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76e44dde49
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Changed pbc_points to allow to shift the box in the other direction for shear simulations.
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2023-06-28 13:53:37 +02:00 |
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sebastiankloth
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8146a9b270
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Readded the try except block to shifted_correlation.
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2023-06-27 17:29:36 +02:00 |
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sebastiankloth
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a1d0cee510
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Changed open_energy to use MDAnalysis instead of Gromacs energy tool.
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2023-06-27 11:25:29 +02:00 |
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sebastiankloth
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f6416756a3
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Changed energy_reader to use MDAnalysis instead of Gromacs energy tool.
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2023-06-27 10:58:15 +02:00 |
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sebastiankloth
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578d3638a4
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Removed delayed reader.
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2023-06-27 10:35:15 +02:00 |
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sebastiankloth
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ef125c2a89
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Used black for formatting.
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2023-06-27 10:26:23 +02:00 |
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sebastiankloth
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a2164507d5
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Added possibility to use more images with pbc_points.
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2023-06-21 13:03:05 +02:00 |
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sebastiankloth
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a4b1105c54
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Removed try except block from shifted_correlation.
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2023-06-16 08:41:19 +02:00 |
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sebastiankloth
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f83b0c0cfb
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Changed requirement.txt
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2023-04-20 14:43:07 +02:00 |
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sebastiankloth
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d89c903e5d
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Nojump matrix is now saved in data when trajectory dir is not writable
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2023-04-20 13:35:10 +02:00 |
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sebastiankloth
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78f0b3d727
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Changed to load own nojump matrix first if not owner of trajectory
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2023-04-20 11:50:42 +02:00 |
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sebastiankloth
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eaacdbf4ad
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Modified .gitignore
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2023-02-22 11:07:29 +01:00 |
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sebastiankloth
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57f0a23e00
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Fixed shiftetd correlation for 1 node
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2023-01-23 11:06:20 +01:00 |
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sebastiankloth
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e321c94c41
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Changed error print into logger.warning
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2022-11-04 11:17:53 +01:00 |
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sebastiankloth
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8cdfb7a0dd
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Updated requirements.txt
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2022-11-04 11:00:26 +01:00 |
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sebastiankloth
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88e4fb964b
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Added docu to hbonds
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2022-11-04 08:46:31 +01:00 |
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sebastiankloth
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a38e601fcb
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Adjusted functions to work with new pbc_poits
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2022-11-03 16:20:04 +01:00 |
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sebastiankloth
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0bd82ee281
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Changed pbc_poits to general case
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2022-11-03 16:05:22 +01:00 |
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sebastiankloth
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4d257b00ee
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Added hbonds function
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2022-11-03 15:46:14 +01:00 |
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sebastiankloth
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3992dd4e07
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Changed shifted_correlation to support parallelization and easy input of selectors
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2022-11-03 15:42:58 +01:00 |
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sebastiankloth
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9628053d26
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Changed whole to only support simple
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2022-11-03 15:34:48 +01:00 |
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sebastiankloth
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eea3973cda
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Changed version to 22.11
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2022-11-03 14:17:49 +01:00 |
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sebastiankloth
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33db65b148
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Changed autosave
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2022-11-03 14:17:28 +01:00 |
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sebastiankloth
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36eddfff1c
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Added allow_pickle in autosave_data
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2022-06-09 08:53:58 +02:00 |
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sebastiankloth
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93686c1361
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Added allow_pickle in autosave_data
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2022-06-09 08:35:49 +02:00 |
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sebastiankloth
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cfe7b9db4c
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Increased version
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2022-06-08 15:12:59 +02:00 |
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sebastiankloth
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b2ce71cbdd
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Allow pickle for autosave
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2022-06-08 14:28:09 +02:00 |
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sebastiankloth
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39bccf8792
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Changed energy_reader genfromtxt to loadtxt
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2022-05-25 16:39:41 +02:00 |
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sebastiankloth
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94a30b1d40
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Changed requirements
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2022-05-25 10:03:30 +02:00 |
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sebastiankloth
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fc975aef0c
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add option to specify charges and masses for .gro files
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2022-05-05 10:58:37 +02:00 |
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sebastiankloth
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dee05b44f6
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changed version
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2022-05-05 10:25:53 +02:00 |
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sebastiankloth
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aee6e33d75
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Changed version
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2022-05-03 15:18:28 +02:00 |
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sebastiankloth
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c18a369473
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Fixed index reader
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2022-05-03 15:15:12 +02:00 |
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sebastiankloth
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6c54848105
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Reimplemented index reader
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2022-05-02 17:20:34 +02:00 |
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sebastiankloth
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cefdcf7e21
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Removed backups from energy reader
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2022-04-27 15:38:49 +02:00 |
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sebastiankloth
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82c9b9ee36
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Added import for pandas
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2022-04-27 15:37:08 +02:00 |
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sebastiankloth
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1a263632b3
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Added import for re
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2022-04-27 15:27:31 +02:00 |
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sebastiankloth
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d064d8c963
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Added import for subprocess
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2022-04-27 15:14:02 +02:00 |
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sebastiankloth
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a2ae4ebfb2
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Changed version
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2022-04-27 15:13:18 +02:00 |
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sebastiankloth
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635cd51f7a
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Changed version
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2022-04-27 14:23:08 +02:00 |
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sebastiankloth
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36a5d02b8c
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Adden new reader for energy files
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2022-04-27 14:16:04 +02:00 |
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