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Add hostname_localhost parameter #383

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Merged
merged 1 commit into from
Sep 24, 2025
Merged

Add hostname_localhost parameter #383

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2 changes: 2 additions & 0 deletions pylammpsmpi/wrapper/ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -32,6 +32,7 @@ class LammpsASELibrary:
def __init__(
self,
working_directory: Optional[str] = None,
hostname_localhost: Optional[bool] = None,
cores: int = 1,
comm: Optional[object] = None,
logger: Optional[object] = None,
Expand Down Expand Up @@ -65,6 +66,7 @@ def __init__(
self._interactive_library = LammpsBase(
cores=self._cores,
working_directory=working_directory,
hostname_localhost=hostname_localhost,
executor=executor,
)

Expand Down
2 changes: 2 additions & 0 deletions pylammpsmpi/wrapper/concurrent.py
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Expand Up @@ -73,6 +73,7 @@ def __init__(
cores: int = 8,
oversubscribe: bool = False,
working_directory: str = ".",
hostname_localhost: Optional[bool] = None,
cmdargs: list = None,
executor: Optional[BaseExecutor] = None,
):
Expand Down Expand Up @@ -102,6 +103,7 @@ def __init__(
block_allocation=True,
max_workers=1,
init_function=init_function,
hostname_localhost=hostname_localhost,
resource_dict={
"cores": self.cores,
"cwd": self.working_directory,
Expand Down
2 changes: 2 additions & 0 deletions pylammpsmpi/wrapper/extended.py
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Expand Up @@ -257,6 +257,7 @@ def __init__(
cores: int = 1,
oversubscribe: bool = False,
working_directory: str = ".",
hostname_localhost: Optional[bool] = None,
client: Any = None,
cmdargs: Optional[list[str]] = None,
executor: Optional[BaseExecutor] = None,
Expand All @@ -269,6 +270,7 @@ def __init__(
cores=self.cores,
oversubscribe=self.oversubscribe,
working_directory=self.working_directory,
hostname_localhost=hostname_localhost,
cmdargs=cmdargs,
executor=executor,
)
Expand Down
8 changes: 8 additions & 0 deletions tests/test_ase_interface.py
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Expand Up @@ -24,6 +24,7 @@ class TestLammpsASELibrary(unittest.TestCase):
def test_static(self):
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand Down Expand Up @@ -83,6 +84,7 @@ def test_static(self):
def test_small_displacement(self):
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand Down Expand Up @@ -128,6 +130,7 @@ def test_small_displacement(self):
def test_velocities(self):
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand Down Expand Up @@ -180,6 +183,7 @@ def test_velocities(self):
def test_small_displacement_skewed(self):
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand Down Expand Up @@ -226,6 +230,7 @@ def test_static_with_statement(self):
structure = bulk("Al").repeat([2, 2, 2])
with LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=2,
comm=None,
logger=None,
Expand Down Expand Up @@ -508,6 +513,7 @@ def test_individual_calculation(self):
for structure in self.structure_lst:
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand All @@ -533,6 +539,7 @@ def test_interactive_calculation(self):
energy_lst = []
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand All @@ -559,6 +566,7 @@ def test_interactive_calculation_inverse(self):
energy_lst = []
lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=None,
logger=logging.getLogger("TestStaticLogger"),
Expand Down
2 changes: 2 additions & 0 deletions tests/test_base.py
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Expand Up @@ -19,6 +19,7 @@ def setUpClass(cls):
cores=1,
oversubscribe=False,
working_directory=".",
hostname_localhost=True,
cmdargs=["-cite", cls.citation_file],
)
cls.lmp.file(cls.lammps_file)
Expand All @@ -32,6 +33,7 @@ def test_file_not_found(self):
cores=1,
oversubscribe=False,
working_directory=".",
hostname_localhost=True,
cmdargs=["-cite", self.citation_file],
)
with self.assertRaises(FileNotFoundError):
Expand Down
1 change: 1 addition & 0 deletions tests/test_concurrent.py
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Original file line number Diff line number Diff line change
Expand Up @@ -16,6 +16,7 @@ def setUpClass(cls):
cores=1,
oversubscribe=False,
working_directory=".",
hostname_localhost=True,
cmdargs=["-cite", cls.citation_file],
)
cls.lmp.file(cls.lammps_file).result()
Expand Down
1 change: 1 addition & 0 deletions tests/test_executor.py
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Expand Up @@ -18,6 +18,7 @@ def calc_lmp(structure):

lmp = LammpsASELibrary(
working_directory=None,
hostname_localhost=True,
cores=1,
comm=MPI.COMM_SELF,
logger=None,
Expand Down
5 changes: 4 additions & 1 deletion tests/test_pylammpsmpi_local.py
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Expand Up @@ -17,7 +17,9 @@ def setUpClass(cls):
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
cls.citation_file = os.path.join(cls.execution_path, "citations.txt")
cls.lammps_file = os.path.join(cls.execution_path, "in.simple")
cls.lmp = LammpsLibrary(cores=2, cmdargs=["-cite", cls.citation_file])
cls.lmp = LammpsLibrary(
cores=2, cmdargs=["-cite", cls.citation_file], hostname_localhost=True
)
cls.lmp.file(cls.lammps_file)

@classmethod
Expand Down Expand Up @@ -116,6 +118,7 @@ def test_version(self):
lammps_file = os.path.join(execution_path, "in.simple")
with SingleNodeExecutor(
block_allocation=True,
hostname_localhost=True,
max_workers=1,
init_function=init_function,
resource_dict={
Expand Down
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