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 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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robin pushed to fix/nojump_and_npt_caching at IPKM/mdevaluate 2025-08-09 14:11:33 +00:00
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
robin created branch fix/nojump_and_npt_caching in IPKM/mdevaluate 2025-08-09 14:11:33 +00:00
robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2025-08-09 11:58:21 +00:00
accb43d7e6 Merge branch 'refactor_logging' into feature/compatibility_robin
e124506d10 fixed typo in logging output
8169e76964 Merge branch 'main' into refactor_logging
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robin pushed to feature/compatibility_robin at IPKM/mdevaluate 2025-08-09 11:57:58 +00:00
07b14a6cd6 Merge branch 'main' into feature/compatibility_robin
65ac6e9143 Merge pull request 'using pbc_diff now in tetrahedral_order parameter calcul since reference positions will not be periodic images in the default use case' (ation,#5) from fix/tetrahedral_order_pbc into main
9f6af2af11 corrected spelling
4047db209c using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case
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robin pushed to refactor_logging at IPKM/mdevaluate 2025-08-09 11:54:27 +00:00
e124506d10 fixed typo in logging output
8169e76964 Merge branch 'main' into refactor_logging
65ac6e9143 Merge pull request 'using pbc_diff now in tetrahedral_order parameter calcul since reference positions will not be periodic images in the default use case' (ation,#5) from fix/tetrahedral_order_pbc into main
4047db209c using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case
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