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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Tidy EinsplineSetBuilder #5078

Closed ye-luo closed 3 days ago

ye-luo commented 3 days ago

Proposed changes

  1. ReadOrbitalInfo and ReadOrbitalInfo returning bool removed. Use exception
  2. Remove codes related to Format != ESHDF already inaccessible.
  3. Concentrate bcastBandInfoSet calls
  4. Fix OccupyBands_ESHDF hang when error occurs and make it const.

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

epyc-server

Checklist

ye-luo commented 3 days ago

Test this please

ye-luo commented 3 days ago

Test this please