Sebastian Kloth skloth
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  • Joined on 2023-06-29
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skloth pushed to main at IPKM/mdevaluate 2024-01-31 08:03:44 +00:00
4394f70530 Fixed pyproject.toml
298da3818d Changed parameter normed to density in np.histogram
d9278eed83 Removed prints from rdf
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skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-31 08:03:01 +00:00
4394f70530 Fixed pyproject.toml
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-31 08:02:41 +00:00
298da3818d Changed parameter normed to density in np.histogram
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-31 07:59:48 +00:00
d9278eed83 Removed prints from rdf
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-30 16:04:23 +00:00
787882810c Added pyedr in requirements.txt
skloth pushed to main at IPKM/mdevaluate 2024-01-30 16:04:00 +00:00
787882810c Added pyedr in requirements.txt
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-30 15:48:53 +00:00
f527d25864 Changed dynamic calculations to include 2D cases
skloth pushed to main at IPKM/mdevaluate 2024-01-30 15:46:16 +00:00
f527d25864 Changed dynamic calculations to include 2D cases
skloth pushed to main at IPKM/mdevaluate 2024-01-30 15:28:37 +00:00
77771738ab Fixed parse jumps for triclinic box case
3e8fd04726 Fixed construction of nojump trajectory for triclinic box case
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skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-30 15:28:04 +00:00
77771738ab Fixed parse jumps for triclinic box case
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-29 17:21:44 +00:00
3e8fd04726 Fixed construction of nojump trajectory for triclinic box case
skloth pushed to main at skloth/mdevaluate_examples 2024-01-27 13:54:08 +00:00
9bf00254af Started example for static properties
skloth pushed to main at skloth/mdevaluate_examples 2024-01-27 13:53:57 +00:00
41ffe0c829 Started example for dynamic properties
skloth pushed to main at skloth/mdevaluate_examples 2024-01-27 13:51:56 +00:00
39a24555e8 Merge remote-tracking branch 'origin/main'
e0a40bae01 Started example for data management calculations
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skloth pushed to main at skloth/mdevaluate_examples 2024-01-27 13:51:23 +00:00
678b2bd25c Started example for data management calculations
skloth pushed to main at skloth/mdevaluate_examples 2024-01-27 13:50:02 +00:00
d91f797495 Started example for free energy landscape calculations
skloth pushed to main at skloth/mdevaluate_examples 2024-01-27 12:00:28 +00:00
5fab24877d Added example for multi selector
skloth pushed to main at IPKM/mdevaluate 2024-01-23 10:03:12 +00:00
02fed343f0 Fixed rdf
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-23 10:01:48 +00:00
02fed343f0 Fixed rdf
skloth pushed to mdeval_dev at IPKM/mdevaluate 2024-01-23 09:19:46 +00:00
5c17e04b38 Added tables to dependencies
16233e2f2c Merge branch 'mdeval_dev'
62705da6f3 Moved files and reformatted some
b4486ff265 Added slices to CoordinatesMap
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