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
[x] to create multiple trexio files for each state
[x] copy the common data groups to every trexio file
[x] update the state_id of each trexio file
[x] 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.
When a Gamess output with multiple states is provided to
trexio convert-fromcommand, it fails with the following error:The file is attached to reproduce this message. test_gamess.txt
The possible solution is
I am working on a pull request that achieves this. Let me know if this approach is optimal.