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Update/constant file #112

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jonathan-schoeps
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A new file is added to contain all used constants.

Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
@jonathan-schoeps jonathan-schoeps self-assigned this Jan 22, 2025
@jonathan-schoeps jonathan-schoeps linked an issue Jan 22, 2025 that may be closed by this pull request
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Looks good, except for the file structure! (see above)

src/mindlessgen/molecules/__init__.py Outdated Show resolved Hide resolved
src/mindlessgen/molecules/constants.py Outdated Show resolved Hide resolved
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
…troem.

Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
src/mindlessgen/molecules/refinement.py Outdated Show resolved Hide resolved
src/mindlessgen/molecules/generate_molecule.py Outdated Show resolved Hide resolved
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
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Let me know if you agree with the changes. 🙂

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
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This changes seems fine to me.

@jonathan-schoeps jonathan-schoeps merged commit 11f7393 into grimme-lab:main Jan 24, 2025
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@jonathan-schoeps jonathan-schoeps deleted the update/constant_file branch January 24, 2025 08:43
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Add file to contain constants and PSE.
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