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Continuous xyz file writing #29

Merged
merged 6 commits into from
Sep 10, 2024
Merged

Continuous xyz file writing #29

merged 6 commits into from
Sep 10, 2024

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marcelmbn
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  • write xyz files after each molecule generation (for num_molecules > 1)
  • option to turn off xyz file generation
  • adapt test of main to prevent cluttering with xyz files when executing pytest -vv --optional

@marcelmbn marcelmbn added the invalid This doesn't seem right label Sep 10, 2024
@marcelmbn marcelmbn self-assigned this Sep 10, 2024
@marcelmbn marcelmbn linked an issue Sep 10, 2024 that may be closed by this pull request
Continuous .xyz file writing #26
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@marcelmbn marcelmbn merged commit 60ae756 into grimme-lab:main Sep 10, 2024
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@marcelmbn marcelmbn deleted the fix/continuous_xyz_writing branch September 10, 2024 15:07
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@jonathan-schoeps jonathan-schoeps jonathan-schoeps approved these changes

@thfroitzheim thfroitzheim Awaiting requested review from thfroitzheim

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@marcelmbn marcelmbn

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Continuous .xyz file writing
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@marcelmbn @jonathan-schoeps