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Add MacOS X tests #239

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64f34f7
Update unittests-openmpi.yml
jan-janssen Aug 1, 2024
f6197d0
Update unittests-mpich.yml
jan-janssen Aug 1, 2024
7ed6690
Merge remote-tracking branch 'refs/remotes/origin/main' into mac
jan-janssen Aug 2, 2024
b900542
Add hostname_localhost parameter
jan-janssen Aug 2, 2024
d80fa11
fix tests
jan-janssen Aug 2, 2024
ab377bb
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 2, 2024
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16 changes: 13 additions & 3 deletions .github/workflows/unittests-mpich.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,11 +10,21 @@ on:

jobs:
build:

runs-on: ubuntu-latest
runs-on: ${{ matrix.operating-system }}
strategy:
matrix:
python-version: ['3.10', '3.11', '3.12']
include:
- operating-system: macos-latest
python-version: '3.12'

- operating-system: ubuntu-latest
python-version: '3.12'

- operating-system: ubuntu-latest
python-version: '3.11'

- operating-system: ubuntu-latest
python-version: '3.10'

steps:
- uses: actions/checkout@v4
Expand Down
16 changes: 13 additions & 3 deletions .github/workflows/unittests-openmpi.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,11 +10,21 @@ on:

jobs:
build:

runs-on: ubuntu-latest
runs-on: ${{ matrix.operating-system }}
strategy:
matrix:
python-version: ['3.10', '3.11', '3.12']
include:
- operating-system: macos-latest
python-version: '3.12'

- operating-system: ubuntu-latest
python-version: '3.12'

- operating-system: ubuntu-latest
python-version: '3.11'

- operating-system: ubuntu-latest
python-version: '3.10'

steps:
- uses: actions/checkout@v4
Expand Down
5 changes: 4 additions & 1 deletion pylammpsmpi/wrapper/ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,7 @@ def __init__(
log_file=None,
library=None,
diable_log_file=True,
hostname_localhost=False,
):
self._logger = logger
self._prism = None
Expand All @@ -45,7 +46,9 @@ def __init__(
)
else:
self._interactive_library = LammpsBase(
cores=self._cores, working_directory=working_directory
cores=self._cores,
working_directory=working_directory,
hostname_localhost=hostname_localhost,
)

def interactive_lib_command(self, command):
Expand Down
7 changes: 7 additions & 0 deletions pylammpsmpi/wrapper/concurrent.py
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Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,7 @@ def execute_async(
cmdargs=None,
cores=1,
oversubscribe=False,
hostname_localhost=False,
cwd=None,
):
executable = os.path.join(
Expand All @@ -46,6 +47,9 @@ def execute_async(
cores=cores,
oversubscribe=oversubscribe,
),
hostname_localhost=hostname_localhost,
prefix_name=None,
prefix_path=None,
)
while True:
task_dict = future_queue.get()
Expand All @@ -65,12 +69,14 @@ def __init__(
oversubscribe=False,
working_directory=".",
cmdargs=None,
hostname_localhost=False,
):
self.cores = cores
self.working_directory = working_directory
self._future_queue = Queue()
self._process = None
self._oversubscribe = oversubscribe
self._hostname_localhost = hostname_localhost
self._cmdargs = cmdargs
self._start_process()

Expand All @@ -83,6 +89,7 @@ def _start_process(self):
"cores": self.cores,
"oversubscribe": self._oversubscribe,
"cwd": self.working_directory,
"hostname_localhost": self._hostname_localhost,
},
)
self._process.start()
Expand Down
2 changes: 2 additions & 0 deletions pylammpsmpi/wrapper/extended.py
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Original file line number Diff line number Diff line change
Expand Up @@ -248,6 +248,7 @@ def __init__(
client=None,
mode="local",
cmdargs=None,
hostname_localhost=False,
):
self.cores = cores
self.working_directory = working_directory
Expand All @@ -259,6 +260,7 @@ def __init__(
oversubscribe=self.oversubscribe,
working_directory=self.working_directory,
cmdargs=cmdargs,
hostname_localhost=hostname_localhost,
)

def __getattr__(self, name):
Expand Down
43 changes: 37 additions & 6 deletions tests/test_ase_interface.py
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Expand Up @@ -25,8 +25,13 @@ def test_static(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(
cores=2,
mode="local",
hostname_localhost=True,
),
diable_log_file=True,
hostname_localhost=True,
)
structure = bulk("Al", cubic=True).repeat([2, 2, 2])
lmp.interactive_structure_setter(
Expand Down Expand Up @@ -84,8 +89,13 @@ def test_small_displacement(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(
cores=2,
mode="local",
hostname_localhost=True,
),
diable_log_file=True,
hostname_localhost=True,
)
structure = bulk("Al", cubic=True)
lmp.interactive_structure_setter(
Expand Down Expand Up @@ -128,8 +138,13 @@ 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,
mode="local",
hostname_localhost=True,
),
diable_log_file=True,
hostname_localhost=True,
)
structure = bulk("Al").repeat([2, 2, 2])
lmp.interactive_structure_setter(
Expand Down Expand Up @@ -175,6 +190,7 @@ def test_static_with_statement(self):
log_file=None,
library=None,
diable_log_file=True,
hostname_localhost=True,
) as lmp:
lmp.interactive_structure_setter(
structure=structure,
Expand Down Expand Up @@ -417,8 +433,13 @@ def test_individual_calculation(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(
cores=2,
mode="local",
hostname_localhost=True,
),
diable_log_file=True,
hostname_localhost=True,
)
lmp.interactive_structure_setter(
structure=structure,
Expand All @@ -442,8 +463,13 @@ def test_interactive_calculation(self):
comm=None,
logger=logging.getLogger("TestStaticLogger"),
log_file=None,
library=LammpsLibrary(cores=2, mode="local"),
library=LammpsLibrary(
cores=2,
mode="local",
hostname_localhost=True,
),
diable_log_file=True,
hostname_localhost=True,
)
for structure in self.structure_lst:
lmp.interactive_structure_setter(
Expand All @@ -468,8 +494,13 @@ 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,
mode="local",
hostname_localhost=True,
),
diable_log_file=True,
hostname_localhost=True,
)
for structure in self.structure_lst[::-1]:
lmp.interactive_structure_setter(
Expand Down
2 changes: 2 additions & 0 deletions tests/test_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,7 @@ def setUpClass(cls):
oversubscribe=False,
working_directory=".",
cmdargs=["-cite", cls.citation_file],
hostname_localhost=True,
)
cls.lmp.file(cls.lammps_file)

Expand All @@ -32,6 +33,7 @@ def test_file_not_found(self):
oversubscribe=False,
working_directory=".",
cmdargs=["-cite", self.citation_file],
hostname_localhost=True,
)
with self.assertRaises(FileNotFoundError):
lmp.file("file_does_not_exist.txt")
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 @@ -15,6 +15,7 @@ def setUpClass(cls):
oversubscribe=False,
working_directory=".",
cmdargs=["-cite", cls.citation_file],
hostname_localhost=True,
)
cls.lmp.file(cls.lammps_file).result()

Expand Down
1 change: 1 addition & 0 deletions tests/test_executor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -16,6 +16,7 @@ def calc_lmp(structure):
log_file=None,
library=None,
diable_log_file=True,
hostname_localhost=True,
)
lmp.interactive_structure_setter(
structure=structure,
Expand Down
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