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Append to 'mindless.molecules' and better printout per molecule #37

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merged 1 commit into from
Sep 19, 2024
Merged

Append to 'mindless.molecules' and better printout per molecule #37

merged 1 commit into from
Sep 19, 2024

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  • mindless.molecules is extended for each successfully generated molecule
  • more sophisticated printout during the generation process; especially when num_molecules > 1
  • simplified exit code handling in entrypoint.py

@marcelmbn
append to 'mindless.molecules' and better printout per molecule
8d78e61 
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn added bug Something isn't working enhancement New feature or request labels Sep 18, 2024
@marcelmbn marcelmbn self-assigned this Sep 18, 2024
@marcelmbn marcelmbn linked an issue Sep 18, 2024 that may be closed by this pull request
mindless.molecules list is not created if single generations fail #36
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@jonathan-schoeps jonathan-schoeps merged commit 87b2e13 into grimme-lab:main Sep 19, 2024
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@marcelmbn marcelmbn deleted the fix/printout branch September 19, 2024 07:37
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@jonathan-schoeps jonathan-schoeps jonathan-schoeps approved these changes

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mindless.molecules list is not created if single generations fail
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