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fixed names for insertion jobs #7

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Merged
esoteric-ephemera merged 1 commit into from
Jan 13, 2025
Merged

fixed names for insertion jobs #7

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6 changes: 5 additions & 1 deletion src/atomate2/common/flows/electrode.py
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Original file line number Diff line number Diff line change
Expand Up @@ -120,6 +120,10 @@ def make(
relax = self.bulk_relax_maker.make(structure)
else:
relax = self.relax_maker.make(structure)

_shown_steps = str(n_steps) if n_steps else "inf"
relax.append_name(f" 0/{_shown_steps}")

# add ignored_species to the structure matcher
sm = _add_ignored_species(self.structure_matcher, inserted_element)
# Get the inserted structure
Expand All @@ -131,7 +135,7 @@ def make(
relax_maker=self.relax_maker,
get_charge_density=self.get_charge_density,
n_steps=n_steps,
insertions_per_step=insertions_per_step,
n_inserted=1,
)
relaxed_summary = RelaxJobSummary(
structure=relax.output.structure,
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13 changes: 7 additions & 6 deletions src/atomate2/common/jobs/electrode.py
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Original file line number Diff line number Diff line change
Expand Up @@ -86,12 +86,14 @@ def get_stable_inserted_results(
"""
if structure is None:
return []
if n_steps is not None and n_steps <= 0:
if n_inserted > n_steps if n_steps is not None else float("inf"):
return []
# append job name
add_name = f"{n_inserted}"
_shown_steps = str(n_steps) if n_steps else "inf"
add_name = f"{n_inserted}/{_shown_steps}"

static_job = static_maker.make(structure=structure)
static_job.append_name(f" {n_inserted - 1}/{_shown_steps}")
insertion_job = get_inserted_structures(
static_job.output.dir_name,
get_charge_density,
Expand All @@ -107,7 +109,6 @@ def get_stable_inserted_results(
ref_structure=structure,
structure_matcher=structure_matcher,
)
nn_step = n_steps - 1 if n_steps is not None else None
next_step = get_stable_inserted_results(
structure=min_en_job.output[0],
inserted_element=inserted_element,
Expand All @@ -116,12 +117,12 @@ def get_stable_inserted_results(
relax_maker=relax_maker,
get_charge_density=get_charge_density,
insertions_per_step=insertions_per_step,
n_steps=nn_step,
n_steps=n_steps,
n_inserted=n_inserted + 1,
)

for job_ in [static_job, insertion_job, min_en_job, relax_jobs, next_step]:
job_.append_name(f" {add_name}")
# for job_ in [static_job, insertion_job, min_en_job, relax_jobs, next_step]:
# job_.append_name(f" {add_name}")
combine_job = get_computed_entries(next_step.output, min_en_job.output)
replace_flow = Flow(
jobs=[
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28 changes: 14 additions & 14 deletions tests/vasp/flows/test_electrode.py
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Expand Up @@ -17,26 +17,26 @@ def test_electrode_makers(mock_vasp, clean_dir, test_dir):

# mapping from job name to directory containing test files
ref_paths = {
"relax": "H_Graphite/relax",
"relax 0 (0) 0": "H_Graphite/relax_0_(0)",
"relax 1 (0) 1 0": "H_Graphite/relax_1_(0)",
"relax 1 (1) 1 0": "H_Graphite/relax_1_(1)",
"relax 1 (2) 1 0": "H_Graphite/relax_1_(2)",
"static 0": "H_Graphite/static_0",
"static 1 0": "H_Graphite/static_1",
"relax 0/2": "H_Graphite/relax",
"relax 1/2 (0)": "H_Graphite/relax_0_(0)",
"relax 2/2 (0)": "H_Graphite/relax_1_(0)",
"relax 2/2 (1)": "H_Graphite/relax_1_(1)",
"relax 2/2 (2)": "H_Graphite/relax_1_(2)",
"static 0/2": "H_Graphite/static_0",
"static 1/2": "H_Graphite/static_1",
}

fake_run_vasp_kwargs = {
"relax": {
"relax 0/2": {
"incar_settings": ["NSW", "ISIF"],
"check_inputs": ["incar", "poscar"],
},
"relax 0 (0) 0": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 1 (0) 1 0": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 1 (1) 1 0": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 1 (2) 1 0": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"static 0": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"static 1 0": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 1/2 (0)": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 2/2 (0)": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 2/2 (1)": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"relax 2/2 (2)": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"static 0/2": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
"static 1/2": {"incar_settings": ["NSW"], "check_inputs": ["incar"]},
}

# automatically use fake VASP and write POTCAR.spec during the test
Expand Down
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