Qiming Sun

> 1. We can't just drop public attributes for public classes. These should be deprecated first. > 2. Could you please factor out the cholesky_solve() bugfix to a separate pr?...

> > Is the intention that it should be possible to use mpmath functions like det with a numpy array as input? > > That was my guess as well....

> If someone is using mpmath's det rather than numpy's det then they presumably want the benefit of mpmath's multiprecision support. That can only work if the arithmetic uses mpmath...

Numpy does support to use the mpf object as its dtype. The issue is that the mpmath.matrix class uses a different API convention than numpu array. This causes the linalg...

I don't understand why this library is so resistant to numpy. Numpy is almost the de facto standard for matrix and array objects. Leveraging the structure of numpy arrays, or...

> I don't see a big issue if you just add these attributes to the matrix type. The question is why do we need all these changes like rows ->...

The missing lines in coverage are all related to numpy. Unless allowing installing numpy in tests, these code cannot be tested.

This is just a tag to align to the release in qcint library. There is no substantial changes than the previous version.

Yes, pyscf can compute the force for ghost atoms as well. It is a flag that can be turned off in the wrapper https://github.com/sunqm/pyscf/blob/dev/pyscf/geomopt/berny_solver.py#L127 I guess typically the forces on...

When building pyscf pypi wheels, it needs first to build libxc and libcint. These libraries are then copied to pyscf build directories. Last is setup.py. Hope it helps. Is it...