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New parallelization#108

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lmseidler merged 39 commits intogrimme-lab:maingrimme-lab/MindlessGen:mainfrom lmseidler:mainlmseidler/MindlessGen:mainCopy head branch name to clipboardJan 20, 2025

+426-129

Commits

Commits on Jan 14, 2025

• initial work

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Commits on Jan 15, 2025

• new parallelization preliminary done

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• small fix in tests

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• commented unnecessary code

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• updated construction sites

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Commits on Jan 16, 2025

• hopefully fixed parallelization

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  e2b0a51

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• small test fix

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  3383173

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• initial work

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  6e87a19

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• new parallelization preliminary done

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  832f0ed

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• small fix in tests

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  f4c02a8

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• commented unnecessary code

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  42c3c41

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• updated construction sites

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  b49b3f8

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• hopefully fixed parallelization

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  c27dcae

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• small test fix

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  5183a62

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• Merge pull request #1 from lmseidler/parallel

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• only print when verbosity > 0, otherwise nothing is printed (bad)

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• pre-commit fixes

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Commits on Jan 17, 2025

• added ncores to config + implemented setting ncores for external programs

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• fixed tests

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• added check for number of cores available vs needed

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• pre-commit

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• test fix

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• Merge branch 'main' into main

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  47b9acc

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• fixed tm implementation

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• updated main.py

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• tqdm progress bar

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• updated dependencies

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• mypy types import

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• moved warnings in correct bracket

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  6d44b51

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• updated default config toml

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  4bdff32

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• added final output of molecules and timing

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• fixed time

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• better time info

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• print formatting

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Commits on Jan 19, 2025

• shift block setup to parallel.py

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• avoid UnboundLocalError

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• some code formatting and printout adjustments

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• shifted CHANGELOG entry to correct position

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• update CODEOWNERS file

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