NMR example does not run

ycarissan commented 1 year ago

Dear devs, I believe the example given in https://github.com/pyscf/properties/blob/master/examples/04-nmr.py does not run. I get the following error, which to me indicates that the program refers to an old scipy version (the sym_pos option of the scipy.linalg.solve routine does not exist anymore and seems replaced by the assume_a="sym" option):

  File "/home/yannick/miniconda3/envs/envtmp/lib/python3.11/site-packages/pyscf/lib/linalg_helper.py", line 1465, in cho_solve
    return scipy.linalg.solve(a, b, sym_pos=True)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: solve() got an unexpected keyword argument 'sym_pos'

The following compressed script reproduces the error:

script.zip Please let me know if I am clear and if you need more data.

ycarissan commented 1 year ago

Seems to be addressed by https://github.com/pyscf/pyscf/pull/1771

ycarissan commented 1 year ago

After compilation of latest source, this issue disappears.

pyscf / properties

NMR example does not run #3