From fa4f0de206568c973706fa87079969e4ae80631a Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 10 Dec 2021 11:35:31 -0700 Subject: [PATCH] Update job.py --- pyiron_contrib/atomistics/cp2k/job.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyiron_contrib/atomistics/cp2k/job.py b/pyiron_contrib/atomistics/cp2k/job.py index 94ab636a2..0b47e1099 100644 --- a/pyiron_contrib/atomistics/cp2k/job.py +++ b/pyiron_contrib/atomistics/cp2k/job.py @@ -1,5 +1,5 @@ import os -from pyiron_base import DataContainer +from pyiron_base import DataContainer, state from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase, ase_to_pyiron from pyiron_atomistics.atomistics.job.atomistic import AtomisticGenericJob from pycp2k import CP2K @@ -91,8 +91,8 @@ def write_input(self): GLOBAL.Run_type = self.input["global"]["run_type"] FORCE_EVAL.Method = self.input["force_eval"]["method"] FORCE_EVAL.PRINT.FORCES.Section_parameters = self.input["force_eval"]["print_forces_section"] - DFT.Basis_set_file_name = os.path.join(s.resource_paths[0], "cp2k", "potentials", "BASIS_SET") - DFT.Potential_file_name = os.path.join(s.resource_paths[0], "cp2k", "potentials", "GTH_POTENTIALS") + DFT.Basis_set_file_name = os.path.join(state.settings.resource_paths[0], "cp2k", "potentials", "BASIS_SET") + DFT.Potential_file_name = os.path.join(state.settings.resource_paths[0], "cp2k", "potentials", "GTH_POTENTIALS") DFT.QS.Eps_default = self.input["dft"]["qs"]["eps"] DFT.MGRID.Ngrids = self.input["dft"]["mgrid"]["ngrids"] DFT.MGRID.Cutoff = self.input["dft"]["mgrid"]["cutoff"]