RuntimeError: Prohibited to create memoryview without Py_buffer

[obackhouse]

I have adcc==0.15.1 installed via pip 21.0.1 (python 3.7) on a machine where I intend to run some ADC calculations. The simple example:

from pyscf import gto, scf
import adcc
mol = gto.M(atom='O 0 0 0; O 0 0 1', basis='sto3g', verbose=0)
rhf = scf.RHF(mol).run()
adcc.adc2(rhf)

gives the error

Traceback (most recent call last):
  File "test_adcc.py", line 27, in <module>
    adcc.adc2(rhf)
...
  File "/lustre/home/mmm0686/auxgf/lib/python3.7/site-packages/adcc-0.15.1-py3.7-linux-x86_64.egg/adcc/MoSpaces.py", line 133, in __init__
    spaceargs["frozen_core"], spaceargs["frozen_virtual"])
RuntimeError: Prohibited to create memoryview without Py_buffer

I have tried this with pybind11==2.50,2.6.1,2.2.0, and I do not have this problem on my other machine with the same package versions. I'm not at all familiar with pybind11, so any guidance on this issue would be appreciated.

[maxscheurer]

This is a pybind11-related bug in adcc that has been fixed as of v0.15.2. I'd encourage you to use a newer adcc version to prevent this from happening 😁

[obackhouse]

Thanks @maxscheurer - makes sense. I have had trouble with setup.py when installing more recent versions either via pip or building from source, I think the source of this is an awfully outdated pkg-config on this particular cluster which does not support --define-prefix. Of course outdated libraries are not your problem though :smile:

[maxscheurer]

Ah that sounds ugly... if you do not fully loathe conda, if think this is the easiest way on clusters 😬