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Release 0.20.0

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@coltonbh coltonbh released this 14 Oct 22:49
· 23 commits to master since this release
0.20.0
44fd2e1

Added

  • SinglePointData.atomic_charges (per-atom partial charges in e) and SinglePointData.point_charge_gradient (n_charges x 3 gradient on external point charges in Hartrees/Bohr, for QM/MM electrostatic embedding).

Removed

  • qcdata.qcel (to_qcel_input, from_qcel_output_results) and the QCElemental test dependency. The qc* suite no longer delegates to QCEngine; programs are supported through native qccodec codecs.

Full Changelog: 0.19.0...0.20.0

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