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@mfherbst mfherbst released this Aug 11, 2018 · 5 commits to master since this release

Redesign of python interface and some additional routines for working with Coulomb Sturmian and Gaussian basis sets.

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@mfherbst mfherbst released this Jul 17, 2017 · 205 commits to master since this release

New features

  • Unrestricted Hartree-Fock
  • MP2 via a very basic (and slow) implementation
  • Full-CI via pyscf bindings

Python interface

  • Many incompatible API changes
  • Format of the yaml or hdf5 images has changed
  • Some derived properties can be computed easily in python
    (e.g. some energies or the virial ratio)

Redesign of the testing framework

  • Extension and redesign of the python tests via the unittest module
  • Continuous integration via Travis CI.

A note about the versioning

Since this is a project at a very early stage, we do not follow any versioning convention at the moment.
In other words it may well happen that this version and all future versions are entirely incompatible.

Assets 2
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