Robin Horstmann robin
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  • Joined on 2024-01-16
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robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2026-08-01 17:21:26 +00:00
303bdbf9d2 parse jumps now correctly uses fractional coordinates and should work for triclinic boxes. this should lead to correct behavior in all cases except for maybe changing angles in triclinic boxes. old behavior can still be used
robin pushed to main at robin/polyamorphism_optimization 2026-06-26 16:28:43 +00:00
bcf9d98932 small fixes on numbers to make it run for now
robin pushed to main at robin/polyamorphism_optimization 2026-06-26 15:39:05 +00:00
3f05cc1caf added pre-commit hooks; fixed whitespace and capitalization dependent parameter replacement; fixed creation of annealing and emin sim directories
robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2026-04-11 15:22:58 +00:00
d97863e356 added fake _xdr attributes in case the trajectory was constructed by other means than reading a gromacs xtc file
ddf7d42c27 extended the has checksum case for edge cases that caused problems
715deea1e0 norm in quick fit
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robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2025-09-05 12:47:59 +00:00
6b7641f152 stop reading many frames to get times for shifted_correlation
cd7097ad46 remove print
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robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2025-08-14 14:35:23 +00:00
a0ca2d8657 Merge branch 'fix/nojump_and_npt_caching' into feature/compatibility_robin
9ff3badab1 have to wrap delta with np.array to make sure it is ndarray and result stays CoordinateFrame
0f47475f22 quick version of center_of_masses for equal weights
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robin pushed to fix/nojump_and_npt_caching at IPKM/mdevaluate 2025-08-14 14:33:42 +00:00
9ff3badab1 have to wrap delta with np.array to make sure it is ndarray and result stays CoordinateFrame
robin pushed to feature/pyton_conversion at robin/polyamorphism_optimization 2025-08-13 13:41:36 +00:00
870dd224fc type in init; emin to python
robin pushed to old-bash-version at robin/polyamorphism_optimization 2025-08-13 13:39:25 +00:00
robin created branch old-bash-version in robin/polyamorphism_optimization 2025-08-13 13:39:25 +00:00
robin pushed to main at robin/polyamorphism_optimization 2025-08-13 13:39:18 +00:00
3c9edcfa74 up version
870dd224fc type in init; emin to python
5342dd197f renamed setup_sim->innitialize_sim; introduced annealing python script; outsourced replace_params; run.sh now template
076b8d090c made run.sh use physical cores
2bed210ed8 setup_sim.sh removed for innitialize_sim; more usage of templates
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robin pushed to feature/pyton_conversion at robin/polyamorphism_optimization 2025-08-13 13:27:42 +00:00
5342dd197f renamed setup_sim->innitialize_sim; introduced annealing python script; outsourced replace_params; run.sh now template
076b8d090c made run.sh use physical cores
2bed210ed8 setup_sim.sh removed for innitialize_sim; more usage of templates
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robin pushed to feature/pyton_conversion at robin/polyamorphism_optimization 2025-08-12 13:36:09 +00:00
4fe2ad61a3 add remove of egg
robin pushed to feature/pyton_conversion at robin/polyamorphism_optimization 2025-08-12 12:31:35 +00:00
3090c38694 added setup and toml file; first preliminary script; moved templates
robin created branch feature/pyton_conversion in robin/polyamorphism_optimization 2025-08-12 12:31:35 +00:00
robin pushed to main at robin/polyamorphism_optimization 2025-08-11 21:11:40 +00:00
22e12c05d2 quick fix to test atomistic systems
robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2025-08-09 16:58:26 +00:00
f6ff7606ad decorator for autosave_data now consumes and autosave_dir_overwrite. this can enable autosave by itself and takes precedence over the enable(dir) value. provided the same way as the description
robin pushed to main at robin/polyamorphism_optimization 2025-08-09 16:26:14 +00:00
93d0625ca6 delete deprecated file, fix generate annealing
robin created pull request IPKM/mdevaluate#6 2025-08-09 14:19:52 +00:00
apply selection and scaling with current box after delta in jumps has been cached or calculated directly. this should fix using nojump on NPT simulations
robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2025-08-09 14:19:20 +00:00
96c624efee Merge branch 'fix/nojump_and_npt_caching' into feature/compatibility_robin
492098fe01 apply selection and scaling with current box after delta in jumps has been cached or calculated directly. this should fix using nojump on NPT simulations
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