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

Assets 2

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

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

Assets 2

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.