Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Set parse_arg option of pyscf.gto.mole.Mole.build to False #50

Open
kwkbtr opened this issue Apr 17, 2020 · 0 comments
Open

Set parse_arg option of pyscf.gto.mole.Mole.build to False #50

kwkbtr opened this issue Apr 17, 2020 · 0 comments

Comments

@kwkbtr
Copy link

kwkbtr commented Apr 17, 2020

pyscf.gto.mole.Mole.build method has parse_arg option, which specifies whether pyscf should parse command line arguments or not:

https://sunqm.github.io/pyscf/gto.html#pyscf.gto.mole.Mole.build

The default value of the option is True and it sometimes results in a conflict with command line arguments parsed by a user script.
cf. pyscf/pyscf#470

I think the root problem is on pyscf side (they should set the default value to False), but I think it is good to specify the argument explicitly in OpenFermion-PySCF; for example here:

pyscf_molecule.build()

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant