diff --git a/pdos/pdos_workchain.py b/pdos/pdos_workchain.py index 3aa1ef1..3dbc8c7 100644 --- a/pdos/pdos_workchain.py +++ b/pdos/pdos_workchain.py @@ -183,7 +183,7 @@ def build_slab_cp2k_inputs(cls, structure, pdos_lists, code, num_machines = 27 if n_atoms > 2000: num_machines = 48 - walltime = 72000 + walltime = 86000 wfn_file = "" if wfn_file_path != "": @@ -241,10 +241,10 @@ def build_mol_cp2k_inputs(cls, structure, code, dft_params): cell_abc = "%f %f %f" % (atoms.cell[0, 0], atoms.cell[1, 1], atoms.cell[2, 2]) - num_machines = 6 - if len(atoms) > 100: - num_machines = 12 - walltime = 72000 + num_machines = 12 + if len(atoms) > 200: + num_machines = 27 + walltime = 86000 inp = cls.get_cp2k_input(dft_params, cell_abc, diff --git a/setup.cfg b/setup.cfg index ce91b8c..b47c3c1 100644 --- a/setup.cfg +++ b/setup.cfg @@ -3,7 +3,7 @@ title = Empa nanotech@surfaces Laboratory - Scanning Probe Microscopy [metadata] name = scanning_probe -version = 1.7.0 +version = 1.7.1 author = nanotech@surfaces laboratory, Empa description = App to run scanning probe microscopy simulations. long_description = file: README.md