Ensure a restart file is written after convergence failure - #1436
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thfroitzheim merged 2 commits intoSep 11, 2026
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* Ignore restart file if it can't be read Signed-off-by: Ty Balduf <ty.balduf@schrodinger.com>
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| ! ------------------------------------------------------------------------ | ||
| ! to further speed up xtb calculations we dump our most important | ||
| ! quantities in a restart file, so we can save some precious seconds |
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Is this still consistent, if one performed an optimization or MD in between? In this case, we want to write the restart file for the new structure, right? Maybe we have to leave this here
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Ah you are right, I was for some reason thinking it looped backed around to the single point, but this is just the initial single point done before any other calculation mode. I've restored this, so the only change is just an additional restart dump for the initial SCC incase it fails.
Signed-off-by: Ty Balduf <ty.balduf@schrodinger.com>
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Fixes #1146
Just adds writing/dumping of restart files to before the calculation termination that would occur if the initial SCC failed to converged.