Is your feature request related to a problem? Please describe.
At the moment Gbasis includes two wrappers in wrappers.py:
from_iodata: Interface with IOData package to read different wavefunction files
from_pyscf: Interface with PySCF package to compute electronic structure quantum calculations
Both wrappers read necessary basis set information to use Gbasis functionality. Currently, both wrappers are implemented in wrappers.py. New changes in iodata wrapper incorporated in PR #196 included an import from IOData package. To maintain functionality for both wrappers as they depend on two different packages the new import is executed inside the wrapper function from_iodata. If this import were executed at the top of the module(as is customary) and IOData is not installed (as it is an optional package) it will make imposible to use the from_pyscf wrapper independently.
Is there a specific integral/formula that you would like implemented?
Is there a change to the code or algorithm you would like to see?
Split from_iodata and from_pyscf wrapper functions into two separate modules to have more flexibility to deal independently with both packages as they are both optional.
Is your feature request related to a problem? Please describe.
At the moment Gbasis includes two wrappers in wrappers.py:
from_iodata: Interface with IOData package to read different wavefunction filesfrom_pyscf: Interface with PySCF package to compute electronic structure quantum calculationsBoth wrappers read necessary basis set information to use Gbasis functionality. Currently, both wrappers are implemented in wrappers.py. New changes in iodata wrapper incorporated in PR #196 included an import from IOData package. To maintain functionality for both wrappers as they depend on two different packages the new import is executed inside the wrapper function
from_iodata. If this import were executed at the top of the module(as is customary) and IOData is not installed (as it is an optional package) it will make imposible to use thefrom_pyscfwrapper independently.Is there a specific integral/formula that you would like implemented?
Is there a change to the code or algorithm you would like to see?
Split
from_iodataandfrom_pyscfwrapper functions into two separate modules to have more flexibility to deal independently with both packages as they are both optional.Additional context