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fix: generate MEAM and EAM-alloy commands #1945

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fix: generate MEAM and EAM-alloy commands #1945

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2 changes: 1 addition & 1 deletion dpgen/auto_test/Lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,7 @@ def set_model_param(self):
}
elif self.inter_type == "meam":
model_name = list(map(os.path.basename, self.model))
self.model_param = {"model_name": [model_name], "param_type": self.type_map}
self.model_param = {"model_name": model_name, "param_type": self.type_map}
else:
model_name = os.path.basename(self.model)
self.model_param = {"model_name": [model_name], "param_type": self.type_map}
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2 changes: 1 addition & 1 deletion dpgen/auto_test/lib/lammps.py
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Expand Up @@ -148,7 +148,7 @@ def inter_eam_fs(param): # 06/08 eam.fs interaction
def inter_eam_alloy(param): # 06/08 eam.alloy interaction
ret = ""
line = "pair_style eam/alloy \n"
line += "pair_coeff * * {} ".format(param["model_name"])
line += "pair_coeff * * {} ".format(param["model_name"][0])
for ii in param["param_type"]:
line += ii + " "
line += "\n"
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28 changes: 27 additions & 1 deletion tests/auto_test/test_lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@

from dpgen.auto_test.common_equi import make_equi, run_equi
from dpgen.auto_test.Lammps import Lammps
from dpgen.auto_test.lib.lammps import inter_deepmd
from dpgen.auto_test.lib.lammps import inter_deepmd, inter_eam_alloy, inter_meam

from .context import setUpModule # noqa: F401

Expand Down Expand Up @@ -72,6 +72,32 @@ def test_set_model_param(self):
}
self.assertEqual(model_param, self.Lammps.model_param)

def test_meam_model_parameters_generate_two_file_command(self):
interaction = {
"type": "meam",
"model": ["lammps_input/meam.lib", "lammps_input/Al.meam"],
"type_map": {"Al": 0},
}
calculator = Lammps(interaction, self.source_path + "/Al-fcc.vasp")
calculator.set_model_param()

self.assertEqual(calculator.model_param["model_name"], ["meam.lib", "Al.meam"])
command = inter_meam(calculator.model_param)
self.assertIn("pair_coeff * * meam.lib Al Al.meam Al", command)

def test_eam_alloy_command_uses_plain_filename(self):
interaction = {
"type": "eam_alloy",
"model": "lammps_input/Al.eam.alloy",
"type_map": {"Al": 0},
}
calculator = Lammps(interaction, self.source_path + "/Al-fcc.vasp")
calculator.set_model_param()

command = inter_eam_alloy(calculator.model_param)
self.assertIn("pair_coeff * * Al.eam.alloy Al", command)
self.assertNotIn("['Al.eam.alloy']", command)

def test_make_potential_files(self):
cwd = os.getcwd()
abs_equi_path = os.path.abspath(self.equi_path)
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