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simplify: support model deviation of energy per atom (#1312)
Signed-off-by: Jinzhe Zeng <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Han Wang <[email protected]>
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Original file line number | Diff line number | Diff line change |
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import os | ||
import shutil | ||
import sys | ||
import unittest | ||
from pathlib import Path | ||
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import dpdata | ||
import numpy as np | ||
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sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), ".."))) | ||
__package__ = "simplify" | ||
from .context import dpgen | ||
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class TestSimplifyModelDevi(unittest.TestCase): | ||
def setUp(self): | ||
self.work_path = Path("iter.000001") / dpgen.simplify.simplify.model_devi_name | ||
self.work_path.mkdir(exist_ok=True, parents=True) | ||
self.system = dpdata.System( | ||
data={ | ||
"atom_names": ["H"], | ||
"atom_numbs": [1], | ||
"atom_types": np.zeros((1,), dtype=int), | ||
"coords": np.zeros((1, 1, 3), dtype=np.float32), | ||
"cells": np.zeros((1, 3, 3), dtype=np.float32), | ||
"orig": np.zeros(3, dtype=np.float32), | ||
"nopbc": True, | ||
"energies": np.zeros((1,), dtype=np.float32), | ||
"forces": np.zeros((1, 1, 3), dtype=np.float32), | ||
} | ||
) | ||
self.system.to_deepmd_npy( | ||
self.work_path / "data.rest.old" / self.system.formula | ||
) | ||
model_devi = np.array([[0, 0.2, 0.1, 0.15, 0.2, 0.1, 0.15, 0.2]]) | ||
np.savetxt( | ||
self.work_path / "details", | ||
model_devi, | ||
fmt=["%12d"] + ["%19.6e" for _ in range(7)], | ||
header="data.rest.old/" | ||
+ self.system.formula | ||
+ "\n step max_devi_v min_devi_v avg_devi_v max_devi_f min_devi_f avg_devi_f devi_e", | ||
) | ||
|
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def tearDown(self): | ||
shutil.rmtree("iter.000001", ignore_errors=True) | ||
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def test_post_model_devi_f_candidate(self): | ||
dpgen.simplify.simplify.post_model_devi( | ||
1, | ||
{ | ||
"model_devi_f_trust_lo": 0.15, | ||
"model_devi_f_trust_hi": 0.25, | ||
"model_devi_e_trust_lo": float("inf"), | ||
"model_devi_e_trust_hi": float("inf"), | ||
"iter_pick_number": 1, | ||
}, | ||
{}, | ||
) | ||
assert (self.work_path / "data.picked" / self.system.formula).exists() | ||
|
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def test_post_model_devi_e_candidate(self): | ||
dpgen.simplify.simplify.post_model_devi( | ||
1, | ||
{ | ||
"model_devi_e_trust_lo": 0.15, | ||
"model_devi_e_trust_hi": 0.25, | ||
"model_devi_f_trust_lo": float("inf"), | ||
"model_devi_f_trust_hi": float("inf"), | ||
"iter_pick_number": 1, | ||
}, | ||
{}, | ||
) | ||
assert (self.work_path / "data.picked" / self.system.formula).exists() | ||
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def test_post_model_devi_f_failed(self): | ||
with self.assertRaises(RuntimeError): | ||
dpgen.simplify.simplify.post_model_devi( | ||
1, | ||
{ | ||
"model_devi_f_trust_lo": 0.0, | ||
"model_devi_f_trust_hi": 0.0, | ||
"model_devi_e_trust_lo": float("inf"), | ||
"model_devi_e_trust_hi": float("inf"), | ||
"iter_pick_number": 1, | ||
}, | ||
{}, | ||
) | ||
|
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def test_post_model_devi_e_failed(self): | ||
with self.assertRaises(RuntimeError): | ||
dpgen.simplify.simplify.post_model_devi( | ||
1, | ||
{ | ||
"model_devi_e_trust_lo": 0.0, | ||
"model_devi_e_trust_hi": 0.0, | ||
"model_devi_f_trust_lo": float("inf"), | ||
"model_devi_f_trust_hi": float("inf"), | ||
"iter_pick_number": 1, | ||
}, | ||
{}, | ||
) | ||
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def test_post_model_devi_accurate(self): | ||
dpgen.simplify.simplify.post_model_devi( | ||
1, | ||
{ | ||
"model_devi_e_trust_lo": 0.3, | ||
"model_devi_e_trust_hi": 0.4, | ||
"model_devi_f_trust_lo": 0.3, | ||
"model_devi_f_trust_hi": 0.4, | ||
"iter_pick_number": 1, | ||
}, | ||
{}, | ||
) | ||
assert (self.work_path / "data.accurate" / self.system.formula).exists() |