Problem with gbasis wrapper

[JannisErhard]

Whenever I try to read scf data from ".molden" or ".fchk", I run into a problem with gbasis. It complains that "AttributeError: 'MolecularBasis' object has no attribute 'get_segmented'". I am actually working with atomdb but the source iof the problem seems to be gbasis.

I am using this code snipped to generate to dump scf data in a molden file

    mol = gto.Mole() 
    mol.build()
    mf = scf.RHF( mol )
    mf.scf()
    molden.from_scf(mf, f"{fname}.molden", ignore_h=True)

And I use this snippet to the read the file:

atomdb.compile(atnum, charge, mult, 0, 'hci', datapath=MYDATAPATH)

It prompts the error

Traceback (most recent call last):
  File "/scratch/jerhard/Benchmark_sto-3g/compile.py", line 69, in <module>
    wrap_compile(atnum, charges)
  File "/scratch/jerhard/Benchmark_sto-3g/compile.py", line 33, in wrap_compile
    atomdb.compile(atnum, charge, mult, 0, 'hci', datapath=MYDATAPATH)
  File "/home/jerhard/envs/AtomDB/atomdb/species.py", line 747, in compile
    species = submodule.run(elem, charge, mult, nexc, dataset, datapath)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/jerhard/envs/AtomDB/atomdb/datasets/hci/run.py", line 128, in run
    obasis = from_iodata(scfdata)
             ^^^^^^^^^^^^^^^^^^^^
  File "/home/jerhard/envs/heat_bath_fci/gbasis/gbasis/wrappers.py", line 126, in from_iodata
    molbasis = mol.obasis.get_segmented()
               ^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'MolecularBasis' object has no attribute 'get_segmented'
``

I am actually not sure if this is a problem with atomdb, iodata or gbasis, but I have been digging for a while and trying an alternative path where I use the fchk format, corespondingly a different part of atomdb and I end up with the same error in gbasis. Since this is the strongest hint I have I thought it would be best to reach out here. 

[leila-pujal]

Hi @JannisErhard, this was reported in issue #195. I just merged the PR #196 and if you pull the last commit from Gbasis it should work now. Let me know if this fixes your issue.

[JannisErhard]

wow that was fast, yes that resolves my issue thanks

[leila-pujal]

Perfect! Your message was useful because the PR fixing that problem was already finalized and I was planning to merge it. I will close the issue then.