Skip to content

Remove mode argument #348

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 4 commits into from
Jul 31, 2025
Merged

Remove mode argument #348

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
6a3a401
remove mode argument
jan-janssen Jul 31, 2025
3c85898
Merge remote-tracking branch 'origin/main' into mode
jan-janssen Jul 31, 2025
0cd6339
fix jupyter notebook
jan-janssen Jul 31, 2025
944b5d0
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 31, 2025
File filter

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions notebooks/lammps_local.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -34,11 +34,11 @@
},
{
"cell_type": "code",
"execution_count": 2,
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"lmp = LammpsLibrary(cores=2, mode=\"local\")"
"lmp = LammpsLibrary(cores=2)"
]
},
{
Expand Down
3 changes: 0 additions & 3 deletions pylammpsmpi/wrapper/extended.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -245,7 +245,6 @@ class LammpsLibrary:
oversubscribe (bool): Whether to oversubscribe CPU cores (default: False)
working_directory (str): Path to the working directory (default: ".")
client: Client object for distributed computing (default: None)
mode (str): Mode of operation (default: "local")
cmdargs: Additional command line arguments for Lammps (default: None)
"""

Expand All @@ -255,14 +254,12 @@ def __init__(
oversubscribe: bool = False,
working_directory: str = ".",
client: Any = None,
mode: str = "local",
cmdargs: Optional[list[str]] = None,
) -> None:
self.cores = cores
self.working_directory = working_directory
self.oversubscribe = oversubscribe
self.client = client
self.mode = mode
self.lmp = LammpsConcurrent(
cores=self.cores,
oversubscribe=self.oversubscribe,
Expand Down
12 changes: 6 additions & 6 deletions tests/test_ase_interface.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ def test_static(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(cores=2),
disable_log_file=True,
)
structure = bulk("Al", cubic=True).repeat([2, 2, 2])
Expand Down Expand Up @@ -84,7 +84,7 @@ def test_small_displacement(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(cores=2),
disable_log_file=True,
)
structure = bulk("Al", cubic=True)
Expand Down Expand Up @@ -128,7 +128,7 @@ def test_small_displacement_skewed(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(cores=2),
disable_log_file=True,
)
structure = bulk("Al").repeat([2, 2, 2])
Expand Down Expand Up @@ -417,7 +417,7 @@ def test_individual_calculation(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(cores=2),
disable_log_file=True,
)
lmp.interactive_structure_setter(
Expand All @@ -442,7 +442,7 @@ def test_interactive_calculation(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(cores=2),
disable_log_file=True,
)
for structure in self.structure_lst:
Expand All @@ -468,7 +468,7 @@ def test_interactive_calculation_inverse(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(cores=2),
disable_log_file=True,
)
for structure in self.structure_lst[::-1]:
Expand Down
2 changes: 1 addition & 1 deletion tests/test_exception.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@ def test_overlapping_atoms(self):
with open("in.error", "w") as f:
f.writelines(lmp_str)
with self.assertRaises(Exception):
lmp = LammpsLibrary(cores=2, mode="local")
lmp = LammpsLibrary(cores=2)
lmp.file("in.error")

def tearDown(self):
Expand Down
4 changes: 1 addition & 3 deletions tests/test_pylammpsmpi_local.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,9 +16,7 @@ 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, mode="local", cmdargs=["-cite", cls.citation_file]
)
cls.lmp = LammpsLibrary(cores=2, cmdargs=["-cite", cls.citation_file])
cls.lmp.file(cls.lammps_file)

@classmethod
Expand Down
Loading