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fix: pass interaction to gamma reproduce #1942

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fix: pass interaction to gamma reproduce #1942

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1 change: 1 addition & 0 deletions dpgen/auto_test/Gamma.py
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Original file line number Diff line number Diff line change
Expand Up @@ -129,6 +129,7 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
raise RuntimeError("please provide the initial data path to reproduce")
init_data_path = os.path.abspath(self.parameter["init_data_path"])
task_list = make_repro(
self.inter_param,
init_data_path,
self.init_from_suffix,
path_to_work,
Expand Down
21 changes: 21 additions & 0 deletions tests/auto_test/test_gamma.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,9 @@
import os
import shutil
import sys
import tempfile
import unittest
from unittest.mock import patch

from pymatgen.core.structure import Structure
from pymatgen.io.vasp import Incar
Expand Down Expand Up @@ -72,6 +74,25 @@ def test_task_type(self):
def test_task_param(self):
self.assertEqual(self.prop_param[0], self.gamma.task_param())

@patch("dpgen.auto_test.Gamma.make_repro", return_value=[])
def test_reproduce_passes_interaction_parameters(self, make_repro):
inter_param = {"type": "deepmd", "model": "graph.pb"}
gamma = Gamma(
{"type": "gamma", "reproduce": True, "init_data_path": "."},
inter_param,
)
with tempfile.TemporaryDirectory() as tmpdir:
path_to_work = os.path.join(tmpdir, "gamma_reprod")
gamma.make_confs(path_to_work, tmpdir)

make_repro.assert_called_once_with(
inter_param,
os.path.abspath("."),
"00",
os.path.abspath(path_to_work),
True,
)

def test_make_confs_bcc(self):
if not os.path.exists(os.path.join(self.equi_path, "CONTCAR")):
with self.assertRaises(RuntimeError):
Expand Down