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Release 0.2
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@aradi aradi released this 05 Aug 06:37
· 59 commits to main since this release
0.2
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aradi Bálint Aradi
GPG key ID: 0B2F7E065EE5558E
Learn about vigilant mode.
054c961

Added

  • support for general range-separated long-range corrected CAM functionals

  • utility to consistently set version numbers

  • basic regression test framework for black-box testing

  • useful error message if slateratom did not produce expected outputs

Changed

  • zero-out correlation potential for empty spin channels (e.g. spin-pol. H atom)

  • convert scripts into entry points

  • switch from libXC 4.x to 5.x interface

  • replace old ewevge by LAPACK eigensolver

  • replace old hand-coded functionals by libXC

Fixed

  • collectwavecoeffs script
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