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

Unable to write init_1 files for projector with '-h/--hpc' #32

Open
dylanbmorgan opened this issue Jul 6, 2023 · 0 comments
Open

Unable to write init_1 files for projector with '-h/--hpc' #32

dylanbmorgan opened this issue Jul 6, 2023 · 0 comments
Labels
bug Something isn't working

Comments

@dylanbmorgan
Copy link
Member

dylanbmorgan commented Jul 6, 2023

specified binary path: /users/morgandy/software/FHIaims/build/aims.230629.scalapack.mpi.x
atoms argument not specified, defaulting to all target atoms in geometry.in
specified atom indices: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
Traceback (most recent call last):
  File "/pfs/lustrep2/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/bin/deltascf", line 6, in <module>
    sys.exit(cli())
  File "/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/lib/python3.9/site-packages/click/core.py", line 1130, in __call__
    return self.main(*args, **kwargs)
  File "/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/lib/python3.9/site-packages/click/core.py", line 1055, in main
    rv = self.invoke(ctx)
  File "/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/lib/python3.9/site-packages/click/core.py", line 1657, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
  File "/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/lib/python3.9/site-packages/click/core.py", line 1404, in invoke
    return ctx.invoke(self.callback, **ctx.params)
  File "/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/lib/python3.9/site-packages/click/core.py", line 760, in invoke
    return __callback(*args, **kwargs)
  File "/users/morgandy/.cache/pypoetry/virtualenvs/deltascf-aims-Bw0zr6c1-py3.9/lib/python3.9/site-packages/click/decorators.py", line 26, in new_func
    return f(get_current_context(), *args, **kwargs)
  File "/pfs/lustrep2/users/morgandy/software/deltascf-aims/delta_scf/cli.py", line 238, in projector
    projector_wrapper(
  File "/pfs/lustrep2/users/morgandy/software/deltascf-aims/delta_scf/aims_dscf.py", line 444, in projector_wrapper
    proj.setup_init_1(basis_set, species, ground_control)
  File "/pfs/lustrep2/users/morgandy/software/deltascf-aims/delta_scf/force_occupation.py", line 501, in setup_init_1
    ) = self.add_partial_charge(
  File "/pfs/lustrep2/users/morgandy/software/deltascf-aims/delta_scf/force_occupation.py", line 326, in add_partial_charge
    for j, line in enumerate(content):
TypeError: 'NoneType' object is not iterable```
@dylanbmorgan dylanbmorgan added the bug Something isn't working label Jul 6, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

1 participant