def run_scfs(self):
self.report("Running CP2K diagonalization SCF")
slab_inputs = self.build_slab_cp2k_inputs(
self.inputs.slabsys_structure, self.inputs.pdos_lists,
self.inputs.cp2k_code, self.inputs.mgrid_cutoff,
self.inputs.wfn_file_path, self.inputs.elpa_switch)
self.report("slab_inputs: " + str(slab_inputs))
slab_future = submit(Cp2kCalculation.process(), **slab_inputs)
self.to_context(slab_scf=Calc(slab_future))
mol_inputs = self.build_mol_cp2k_inputs(self.inputs.mol_structure,
self.inputs.cp2k_code,
self.inputs.mgrid_cutoff,
self.inputs.elpa_switch)
self.report("mol_inputs: " + str(mol_inputs))
mol_future = submit(Cp2kCalculation.process(), **mol_inputs)
self.to_context(mol_scf=Calc(mol_future))
def run_geopt_again(self):
# TODO: make this nicer.
inputs_new = self.build_calc_inputs(self.inputs.structure,
self.inputs.cp2k_code,
self.inputs.fixed_atoms,
self.inputs.num_machines, '',
self.ctx.geo_opt.out.remote_folder)
self.report("inputs (restart): " + str(inputs_new))
future_new = submit(Cp2kCalculation.process(), **inputs_new)
return ToContext(geo_opt=Calc(future_new))
def run_geopt(self):
self.report("Running CP2K geometry optimization")
inputs = self.build_calc_inputs(self.inputs.structure,
self.inputs.cp2k_code,
self.inputs.fixed_atoms,
self.inputs.num_machines,
self.inputs.wavefunction, None)
self.report("inputs: " + str(inputs))
future = submit(Cp2kCalculation.process(), **inputs)
return ToContext(geo_opt=Calc(future))
def run_scf_diag(self):
self.report("Running CP2K diagonalization SCF")
n_lumo = int(self.inputs.stm_params.get_dict()['--n_lumo'])
inputs = self.build_cp2k_inputs(self.inputs.structure,
self.inputs.cp2k_code,
self.inputs.dft_params.get_dict(),
self.inputs.wfn_file_path, n_lumo)
self.report("inputs: " + str(inputs))
future = submit(Cp2kCalculation.process(), **inputs)
return ToContext(scf_diag=Calc(future))
def run_geopt(self):
self.report("Running CP2K geometry optimization")
inputs = self.build_calc_inputs(
self.inputs.structure, self.inputs.cp2k_code,
self.inputs.max_force, self.inputs.calc_type,
self.inputs.mgrid_cutoff, self.inputs.vdw_switch,
self.inputs.fixed_atoms, self.inputs.center_switch,
self.inputs.num_machines, None)
self.report("inputs: " + str(inputs))
future = submit(Cp2kCalculation.process(), **inputs)
return ToContext(geo_opt=Calc(future))
def run_scf_diag(self):
self.report("Running CP2K diagonalization SCF")
inputs = self.build_cp2k_inputs(self.inputs.structure,
self.inputs.cell,
self.inputs.cp2k_code,
self.inputs.mgrid_cutoff,
self.inputs.wfn_file_path,
self.inputs.elpa_switch)
self.report("inputs: "+str(inputs))
future = submit(Cp2kCalculation.process(), **inputs)
return ToContext(scf_diag=Calc(future))
def run_phonons(self):
self.report("Running CP2K GW")
parameters_dict = self.inputs.parameters.get_dict()
inputs = self.build_calc_inputs(code=self.inputs.code,
parent_folder=None,
structure=self.inputs.structure,
input_dict=parameters_dict)
self.report("inputs: " + str(inputs))
self.report("parameters: " + str(inputs['parameters'].get_dict()))
self.report("settings: " + str(inputs['settings'].get_dict()))
future = submit(Cp2kCalculation.process(), **inputs)
return ToContext(phonons_opt=Calc(future))
def run_scf_diag(self):
self.report("Running CP2K diagonalization SCF")
emax = float(self.inputs.stm_params.get_dict()['--energy_range'][1])
inputs = self.build_cp2k_inputs(self.inputs.structure,
self.inputs.cell,
self.inputs.cp2k_code,
self.inputs.mgrid_cutoff,
self.inputs.wfn_file_path,
self.inputs.elpa_switch,
emax)
self.report("inputs: "+str(inputs))
future = submit(Cp2kCalculation.process(), **inputs)
return ToContext(scf_diag=Calc(future))
def generate_replica(self):
self.report("Running CP2K geometry optimization - Target: ".format(
self.ctx.this_replica))
inputs = self.build_calc_inputs(
self.ctx.structure, self.inputs.cell, self.inputs.cp2k_code,
self.ctx.this_replica, self.inputs.fixed_atoms,
self.inputs.num_machines, self.ctx.remote_calc_folder,
self.ctx.this_name, self.inputs.spring, self.inputs.spring_unit,
self.inputs.target_unit, self.inputs.subsys_colvar,
self.inputs.calc_type)
self.report(" ")
self.report("inputs: " + str(inputs))
self.report(" ")
future = submit(Cp2kCalculation.process(), **inputs)
self.report("future: " + str(future))
self.report(" ")
return ToContext(replica=Calc(future))
def calc_neb(self):
self.report("Running CP2K CI-NEB calculation.".format(
self.ctx.this_name))
inputs = self.build_calc_inputs(
self.inputs.struc_folder,
# Setup calculation
self.inputs.cell,
self.inputs.cp2k_code,
self.inputs.fixed_atoms,
self.inputs.num_machines,
self.ctx.remote_calc_folder,
self.inputs.wfn_cp_commands,
# NEB input
self.inputs.align,
self.inputs.endpoints,
self.inputs.nproc_rep,
self.inputs.nreplicas,
self.inputs.nstepsit,
self.inputs.rotate,
self.inputs.spring,
# Calculation type specific
self.inputs.calc_type,
self.ctx.file_list,
# find this in the workflow
# instead of passing
self.inputs.first_slab_atom,
self.inputs.last_slab_atom)
self.report(" ")
self.report("inputs: " + str(inputs))
self.report(" ")
self.report("Using aiida-cp2k: " + str(aiida_cp2k.__file__))
self.report(" ")
future = submit(Cp2kCalculation.process(), **inputs)
self.report("future: " + str(future))
self.report(" ")
return ToContext(neb=Calc(future))