Lori A. Burns

[from @dgasmith psi4/psi4#928 ] File names are going haywire a bit with different conventions for either PSIO or "user facing names" like Molden and cube files. Anyone have a good...

Possible easy-start issues - [ ] rVV10, [comments starting here](https://github.com/psi4/psi4/pull/914#issuecomment-364765089) - [ ] Wigner tunneling correction, [comments](https://github.com/psi4/psi4/pull/834#discussion_r165244581) - [ ] Grimme low-freq vib correction

Plugin wish list: - [ ] allow compiled `pluginname.so` to have a name other than matching `import pluginname`, so that python import system can't mistake the `.so` for the actual...

From @dgasmith, relevant to the smart SCF driver - [ ] We should look into a SCF mode that saves some grid components, they are not that big and the...

So we don't forget it - [ ] https://github.com/psi4/psi4/pull/1075#discussion_r203034758

We were supposing it was something like that. Would it be reasonable to print results only from converged roots and then ending with coffee instead of beer? That could avoid...

mem_df definitely a culprit. thanks for the nice (and alarming) bug report. ``` import numpy as np import os import time import psi4 if True: print('PSI_SCRATCH =', os.environ['PSI_SCRATCH']) print('psi4.__version__ =',...

Whoa, and threading matters. above does not converge with 8 threads, but it converges and only differs from disk_df by 7e-5 with 1 thread.

@andysim's investigation yielded further oddities that [Intel is working on](https://community.intel.com/t5/Intel-oneAPI-Math-Kernel-Library/Memory-data-race-problems-in-DGETRI/m-p/1313691#M32027). But yours is the first case that the cherry-pick hasn't fixed, @tallakahath . Would you post the input, please? Yes,...

The psi4 code unchanged since May 2019 has suddenly started throwing circular import errors? Any changes to the dependency list? Particularly, is qcengine present? Python 3.11 only? I've never tried...