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c40ea052b8
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Added new function for calculating the occupation matrix
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2023-12-08 17:20:06 +01:00 |
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5267f6abac
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Updated version
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2023-12-06 15:47:20 +01:00 |
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4efb221a80
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Reworked while loops to for loops in free_energy_landscape.py
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2023-12-06 15:38:15 +01:00 |
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fa2e793354
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Added test for get_fel
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2023-12-06 10:55:55 +01:00 |
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d8154d3c38
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Initial commit of free_energy_landscape
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2023-12-05 17:08:57 +01:00 |
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9b45a1a7bd
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Applied black formatter
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2023-12-05 16:44:26 +01:00 |
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a7da9d7ec8
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Merge remote-tracking branch 'origin/mdeval_dev' into mdeval_dev
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2023-11-19 12:19:06 +01:00 |
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ab3d9497d9
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Added NoSuchNodeError to except in load_and_concat_data
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2023-11-19 12:18:52 +01:00 |
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57a492cb48
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Fixed normal_vectors() and removed old pbc_diff
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2023-11-13 16:26:06 +01:00 |
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a4c365c4a1
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Fixed bug in vectors()
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2023-11-12 17:37:15 +01:00 |
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2904d1e4d8
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Removed cached from open
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2023-11-10 15:19:44 +01:00 |
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a75091aa95
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Adjusted type hint for load_and_concat_data
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2023-11-07 11:28:12 +01:00 |
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1a8134c002
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Added function to load data for multiply MDSystem
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2023-11-07 10:25:29 +01:00 |
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6a7027bb34
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Added missing functions from mdeval_skloth
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2023-11-06 16:34:43 +01:00 |
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118ed8e6af
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Added missing functions from mdeval_skloth
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2023-11-06 15:53:56 +01:00 |
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9c253a2f58
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Added test trajectory offset files to .gitignore
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2023-11-06 11:48:57 +01:00 |
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cf28882418
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Removed CachedReader
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2023-11-05 19:39:02 +01:00 |
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1aa5eed106
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Moved functions from mdeval_skloth and removed deprecated code
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2023-11-05 15:06:28 +01:00 |
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4b139db471
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Moved package files to src
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2023-11-05 12:01:26 +01:00 |
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22287d167d
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Fixed shear correction in pbc_points
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2023-10-18 15:33:19 +02:00 |
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5aec83b358
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Removed unused imports
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2023-10-13 16:53:10 +02:00 |
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9cbdd2b464
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Fixed vectors to take box of each frame
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2023-09-26 16:23:14 +02:00 |
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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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