Prepare v1.0.1 - Githubissues

MRChemSoft / mrchem

MultiResolution Chemistry

GNU Lesser General Public License v3.0

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Prepare v1.0.1 #357

Closed stigrj closed 3 years ago

stigrj commented 3 years ago

Cherry-picks from master. From CHANGELOG.md:

Changed

Moved CI from Travis to GitHub Actions
Abort on failure when reading MW guess

Fixed

Minor issues with the printed output
Error in NMR tensor output (dia term printed transposed)
Precision issue with CHK guess (now full world_prec is used)
MPI dead-lock when mixing shared-mem potentials with orbital bank
SAD guess for large systems (Eigen threading error in matrix multiply)
CORE/SAD guess for heavy atoms (force refinement for sharp s-functions)

stigrj commented 3 years ago

Hmm, no CI on release/*?

stigrj commented 3 years ago

Or I just missed it? We used to wait 1h for Travis to finish...

robertodr commented 3 years ago

I think it ran. See the checks tab.