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.

Sign up for GitHub

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

Jump to bottom

added option to specify different start and end temp in converge workflow #16

Open
wants to merge 1 commit into
base: master
Choose a base branch
from
Open

added option to specify different start and end temp in converge workflow #16

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 4 additions & 4 deletions mpmorph/workflows/converge.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@
__email__ = '[email protected]'


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):
"""
Expand All @@ -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,
Expand Down Expand Up @@ -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)
Expand Down