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BoothGroup / ebcc

Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
https://boothgroup.github.io/ebcc/
MIT License
11 stars 2 forks source link

AttributeError: 'str' object has no attribute 'flags #57

Closed vvp-nsk closed 3 weeks ago

vvp-nsk commented 2 months ago

Hej!

Just caught a new problem:

       ^^^^^^^^^^^^^^^^^^^^
  File "/pyscf-s12/.venv/lib/python3.11/site-packages/ebcc/cderis.py", line 95, in __getattr__
    block = ao2mo._ao2mo.nr_e2(
            ^^^^^^^^^^^^^^^^^^^
  File "/pyscf-s12/.venv/lib/python3.11/site-packages/pyscf/ao2mo/_ao2mo.py", line 156, in nr_e2
    assert (eri.flags.c_contiguous)
            ^^^^^^^^^
AttributeError: 'str' object has no attribute 'flags'

%pip list | egrep "(pyscf|ebcc)" ebcc 1.4.3 pyscf 2.3.0

Problem size: ((49o, 549v), (49o, 549v)) Available RAM: 2TB

With best regards, Victor

vvp-nsk commented 2 months ago

An increase of PYSCF_MAX_MEMORY to a pretty large value does the trick, and everything starts working.

obackhouse commented 2 months ago

This is because we only allow incore PySCF integrals. I didn't automatically convert PySCF mean-fields with out-of-core integrals to ebcc incore integrals, because if you can't store your mean-field on RAM then you have no chance with coupled cluster.

Having said that, I'll reopen this as a valid bug because there should be an actual warning or error message.