 robrobo
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bcf9d98932
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small fixes on numbers to make it run for now
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2026-06-26 18:28:34 +02:00 |
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robrobo
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3f05cc1caf
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added pre-commit hooks; fixed whitespace and capitalization dependent parameter replacement; fixed creation of annealing and emin sim directories
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2026-06-26 17:38:59 +02:00 |
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 robin
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3c9edcfa74
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up version
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2025-08-13 15:39:05 +02:00 |
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robin
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870dd224fc
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type in init; emin to python
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2025-08-13 15:34:52 +02:00 |
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 Robin
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5342dd197f
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renamed setup_sim->innitialize_sim; introduced annealing python script; outsourced replace_params; run.sh now template
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2025-08-13 15:25:27 +02:00 |
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Robin
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076b8d090c
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made run.sh use physical cores
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2025-08-13 15:07:39 +02:00 |
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Robin
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2bed210ed8
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setup_sim.sh removed for innitialize_sim; more usage of templates
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2025-08-13 14:59:28 +02:00 |
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Robin
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4fe2ad61a3
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add remove of egg
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2025-08-12 15:35:55 +02:00 |
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Robin
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3090c38694
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added setup and toml file; first preliminary script; moved templates
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2025-08-12 14:13:53 +02:00 |
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Robin
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22e12c05d2
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quick fix to test atomistic systems
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2025-08-11 23:11:35 +02:00 |
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robrobo
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93d0625ca6
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delete deprecated file, fix generate annealing
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2025-08-09 18:26:04 +02:00 |
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robrobo
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b02fe38415
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initial commit
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2025-08-09 13:43:03 +02:00 |
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robin
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dce92e4a2e
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Initial commit
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2025-08-09 11:24:35 +00:00 |
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