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Fix issues with structure converter #604

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Merged
merged 1 commit into from
Mar 8, 2022
Merged

Fix issues with structure converter #604

merged 1 commit into from
Mar 8, 2022

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awvwgk
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@awvwgk awvwgk commented Mar 8, 2022

  • provide output unit for printing header in structure converter
  • ensure fallback topology doesn't produce garbage for first atom
  • recover bond topology from mctc-lib structure_type

Thanks to @hoelzerC for reporting.

Closes #603

@awvwgk
Fix issues with structure converter
865f57a 
- provide output unit for printing header in structure converter
- ensure fallback topology doesn't produce garbage for first atom
- recover bond topology from mctc-lib structure_type
@awvwgk awvwgk added bug Something isn't working method: GFN-FF Related to the GFN-FF method labels Mar 8, 2022
@awvwgk awvwgk merged commit 37dcf8d into grimme-lab:main Mar 8, 2022
@awvwgk awvwgk deleted the 2d-conv branch March 8, 2022 10:38
@awvwgk awvwgk added this to the v6.5.0 milestone Apr 13, 2022
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bug Something isn't working method: GFN-FF Related to the GFN-FF method
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GFN-FF 2D to 3D converter documentation + segmentation fault
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