Sebastian Kloth

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-22 13:22:30 +00:00

f48e037936 Started rewriting, adding type hints

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-21 15:39:37 +00:00

2d7905315d Added cleanup_h5 to utils.py

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-18 16:02:28 +00:00

21dcc7641b Adjusted van_hove_self to better work with shifted_correlation

skloth pushed to main at IPKM/mdevaluate

2023-12-18 13:47:32 +00:00

62705da6f3 Moved files and reformatted some

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-13 12:49:51 +00:00

e91defdc7a Added range for van Hove histogram

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-09 14:52:19 +00:00

43ac510e7d renamed time from time package to pytime

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-08 16:20:14 +00:00

c40ea052b8 Added new function for calculating the occupation matrix

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-06 14:47:25 +00:00

5267f6abac Updated version

skloth pushed to main at IPKM/mdevaluate

2023-12-06 14:44:40 +00:00

b4486ff265 Added slices to CoordinatesMap

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-06 14:38:21 +00:00

4efb221a80 Reworked while loops to for loops in free_energy_landscape.py

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-06 09:56:01 +00:00

fa2e793354 Added test for get_fel

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-05 16:09:02 +00:00

d8154d3c38 Initial commit of free_energy_landscape

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-12-05 15:44:32 +00:00

9b45a1a7bd Applied black formatter

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-19 11:19:08 +00:00

a7da9d7ec8 Merge remote-tracking branch 'origin/mdeval_dev' into mdeval_dev

ab3d9497d9 Added NoSuchNodeError to except in load_and_concat_data

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skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-13 15:26:12 +00:00

57a492cb48 Fixed normal_vectors() and removed old pbc_diff

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-12 16:37:19 +00:00

a4c365c4a1 Fixed bug in vectors()

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-10 14:19:49 +00:00

2904d1e4d8 Removed cached from open

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-07 10:28:16 +00:00

a75091aa95 Adjusted type hint for load_and_concat_data

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-07 09:25:34 +00:00

1a8134c002 Added function to load data for multiply MDSystem

skloth pushed to mdeval_dev at IPKM/mdevaluate

2023-11-06 15:34:48 +00:00

6a7027bb34 Added missing functions from mdeval_skloth