Sebastian Kloth skloth
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  • Joined on 2023-06-29
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skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-02-15 10:49:25 +00:00
6b77ef78e1 Fixed chill selector_ice() function
skloth pushed to main at skloth/mdevaluate_examples 2024-02-10 13:53:50 +00:00
55ad026e7b Worked out example for static properties
skloth pushed to main at skloth/mdevaluate_examples 2024-02-10 13:53:39 +00:00
7231dc53fd Worked out example for dynamic properties
skloth pushed to main at skloth/mdevaluate_examples 2024-02-10 12:49:05 +00:00
6b99ed67ff Updated free_energy_landscape.py to reflect code changes in mdevaluate
skloth pushed to main at IPKM/mdevaluate 2024-02-08 16:25:25 +00:00
0c940115af Fixed LSI
b0f29907df Updated fel to triclinic box case
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skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-02-08 16:24:52 +00:00
0c940115af Fixed LSI
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-02-08 16:24:33 +00:00
b0f29907df Updated fel to triclinic box case
skloth pushed to main at IPKM/mdevaluate 2024-02-06 12:30:01 +00:00
37bf496b21 Fixed reading nojump_matrices from non-writable directories
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-02-06 12:29:46 +00:00
37bf496b21 Fixed reading nojump_matrices from non-writable directories
skloth closed issue IPKM/mdevaluate#1 2024-02-06 08:40:39 +00:00
Van Hove - lines for displacements in planes have returns instead of setting delta_r
skloth commented on issue IPKM/mdevaluate#1 2024-02-06 08:40:39 +00:00
Van Hove - lines for displacements in planes have returns instead of setting delta_r

Thanks. Made a hotfix and updated the enviroment mdevaluate/24.02

skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-02-06 08:39:17 +00:00
befaef2dfa Fixed van Hove calculation in plane
skloth pushed to main at IPKM/mdevaluate 2024-02-06 08:38:43 +00:00
befaef2dfa Fixed van Hove calculation in plane
skloth pushed to main at skloth/mdevaluate_examples 2024-02-02 15:53:48 +00:00
a0e13b8f1f Added example for vectors
skloth pushed to main at skloth/mdevaluate_examples 2024-02-02 12:28:59 +00:00
30d823e3b1 Finished subset example
skloth pushed to main at IPKM/mdevaluate 2024-01-31 14:38:49 +00:00
8ea7da5d2f Removed prints from number_of_neighbors
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-31 14:36:56 +00:00
8ea7da5d2f Removed prints from number_of_neighbors
skloth pushed to main at IPKM/mdevaluate 2024-01-31 10:36:40 +00:00
b405842452 Changed version number
f5cf453d61 Fixed isf for 2d case
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skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-31 10:32:57 +00:00
b405842452 Changed version number
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-31 10:32:36 +00:00
f5cf453d61 Fixed isf for 2d case