diff --git a/mpmorph/workflows/converge.py b/mpmorph/workflows/converge.py index 28111ad8..f326a66a 100644 --- a/mpmorph/workflows/converge.py +++ b/mpmorph/workflows/converge.py @@ -11,7 +11,7 @@ __email__ = 'esivonxay@lbl.gov' -def get_converge_wf(structure, temperature, converge_scheme='EOS', priority=None, +def get_converge_wf(structure, start_temp, end_temp, converge_scheme='EOS', priority=None, max_steps=5000, target_steps=10000, preconverged=False, notes=None, save_data="all", **kwargs): """ @@ -36,12 +36,12 @@ def get_converge_wf(structure, temperature, converge_scheme='EOS', priority=None # Generate a unique identifier for the fireworks belonging to this workflows tag_id = kwargs.get('tag_id', uuid.uuid4()) prod_count = kwargs.get('prod_count', 0) - wf_name = kwargs.get('wf_name', f'{structure.composition.reduced_formula}_{temperature}_diffusion') + wf_name = kwargs.get('wf_name', f'{structure.composition.reduced_formula}_{start_temp}_{end_temp}_diffusion') fw_list = [] # Setup initial Run and convergence of structure - run_args = {"md_params": {"start_temp": temperature, "end_temp": temperature, "nsteps": 2000}, + run_args = {"md_params": {"start_temp": start_temp, "end_temp": end_temp, "nsteps": 2000}, "run_specs": {"vasp_input_set": None, "vasp_cmd": ">>vasp_cmd<<", "db_file": ">>db_file<<"}, "optional_fw_params": { "override_default_vasp_params": {'user_incar_settings': {'ISIF': 1, 'LWAVE': False, @@ -126,7 +126,7 @@ def get_converge_wf(structure, temperature, converge_scheme='EOS', priority=None parents = fw_list[-1] if len(fw_list) > 0 else [] previous_structure = False if preconverged and prod_steps == 0 else True - fw = MDFW(structure=structure, name=f'{temperature}_prod_run_{prod_count}-{tag_id}', + fw = MDFW(structure=structure, name=f'{start_temp}_{end_temp}_prod_run_{prod_count}-{tag_id}', previous_structure=previous_structure, insert_db=insert_prod_data, **run_args["md_params"], **run_args["run_specs"], **run_args["optional_fw_params"], parents=parents) fw_list.append(fw)