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Converting GAMESS output with multistate calculation #39

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4 tasks done

neelravi opened this issue Oct 23, 2024 · 1 comment

Closed

4 tasks done

Converting GAMESS output with multistate calculation #39

neelravi opened this issue Oct 23, 2024 · 1 comment

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neelravi commented Oct 23, 2024 •

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When a Gamess output with multiple states is provided to trexio convert-from command, it fails with the following error:

trexio.Error: Inconsistent number of determinants
Exception ignored in: <function File.__del__ at 0x7bc5523298b0>
Traceback (most recent call last):
  File ".local/lib/python3.9/site-packages/trexio.py", line 209, in __del__
    _close(self.pytrexio_s)
  File ".local/lib/python3.9/site-packages/trexio.py", line 264, in _close
    raise Error(rc)
trexio.Error: Inconsistent number of determinants

The file is attached to reproduce this message.
test_gamess.txt

The possible solution is

to create multiple trexio files for each state
copy the common data groups to every trexio file
update the state_id of each trexio file
update / copy the determinants and/or CSF information corresponding to each state

I am working on a pull request that achieves this. Let me know if this approach is optimal.

The text was updated successfully, but these errors were encountered:

neelravi assigned scemama, neelravi and q-posev

neelravi mentioned this issue

Converting GAMESS output with multistate calculation #40

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q-posev commented Dec 19, 2024

Fixed in #53

q-posev closed this as completed

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