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--restart not working and faulty convergence with wrong restart files #1146

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gasevic opened this issue Dec 11, 2024 · 0 comments
Open

--restart not working and faulty convergence with wrong restart files #1146

gasevic opened this issue Dec 11, 2024 · 0 comments
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@Albkat
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bug Something isn't working unconfirmed This report has not yet been confirmed by the developers
Milestone
v6.7.2

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@gasevic
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gasevic commented Dec 11, 2024

Describe the bug
The --restart flag does not create any restart files when a calculation is not converging.

To Reproduce
Steps to reproduce the behaviour:

  1. Happens with struc.zip using xtb --restart struc.xyz using xtb 6.7.1. The failed convergence is an expected behavior.
  2. Using xtb 6.3.0 restart files can be created that can be read in and lead to convergence with faulty Wiberg bond orders and wrong topology.
@gasevic gasevic added bug Something isn't working unconfirmed This report has not yet been confirmed by the developers labels Dec 11, 2024
@gasevic gasevic added this to the v6.7.2 milestone Dec 11, 2024
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@Albkat Albkat

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bug Something isn't working unconfirmed This report has not yet been confirmed by the developers
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v6.7.2
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@gasevic @Albkat