Add MacOS X tests

.ci_support/environment-openmpi-mac.yml

@@ -0,0 +1,11 @@
+channels:
+- conda-forge
+dependencies:
+- coverage
+- lammps =2024.06.27=*_mpi_openmpi_*
+- openmpi =4.1.6
+- numpy =1.26.4
+- mpi4py =3.1.6
+- executorlib =1.6.0
+- ase =3.25.0
+- scipy =1.15.2

.github/workflows/pipeline.yml

@@ -89,7 +89,7 @@ jobs:
         pip install . --no-deps --no-build-isolation
         pip check
 
-  unittest_mpich:
+  unittest_linux_mpich:
     needs: [black]
     runs-on: ubuntu-latest
     strategy:
@@ -113,7 +113,28 @@ jobs:
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 
-  unittest_openmpi:
+  unittest_mac_mpich:
+    needs: [black]
+    runs-on: macos-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: '3.12'
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-mpich.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
+  unittest_linux_openmpi:
     needs: [black]
     runs-on: ubuntu-latest
     strategy:
@@ -137,6 +158,27 @@ jobs:
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 
+  unittest_mac_openmpi:
+    needs: [black]
+    runs-on: macos-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: '3.12'
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-openmpi-mac.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
   unittest_old:
     needs: [black]
     runs-on: ubuntu-latest
@@ -159,7 +201,7 @@ jobs:
         python -m unittest discover tests
 
   autobot:
-    needs: [unittest_old, unittest_openmpi, unittest_mpich, pip_check, coverage]
+    needs: [unittest_old, unittest_linux_openmpi, unittest_mac_openmpi, unittest_mac_mpich, unittest_linux_mpich, pip_check, coverage]
     permissions:
       contents: write
       pull-requests: write

pylammpsmpi/wrapper/ase.py

@@ -36,6 +36,7 @@ def __init__(
         log_file: Optional[str] = None,
         library: Optional[object] = None,
         disable_log_file: bool = True,
+        hostname_localhost: bool = False,
     ):
         self._logger = logger
         self._prism = None
@@ -60,7 +61,9 @@ 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: str) -> None:

pylammpsmpi/wrapper/concurrent.py

@@ -31,6 +31,7 @@ def execute_async(
     cmdargs: Optional[list[str]] = None,
     cores: int = 1,
     oversubscribe: bool = False,
+    hostname_localhost: bool = False,
     cwd: Optional[str] = None,
 ) -> None:
     """
@@ -59,10 +60,12 @@ def execute_async(
             cores=cores,
             openmpi_oversubscribe=oversubscribe,
         ),
+        hostname_localhost=hostname_localhost,
     )
     while True:
         task_dict = future_queue.get()
         if "shutdown" in task_dict and task_dict["shutdown"]:
+            future_queue.task_done()
             interface.shutdown(wait=task_dict["wait"])
             break
         elif "command" in task_dict and "future" in task_dict:
@@ -73,6 +76,7 @@ def execute_async(
                 except Exception as error:
                     f.set_exception(error)
                     break
+        future_queue.task_done()
 
 
 class LammpsConcurrent:
@@ -82,6 +86,7 @@ def __init__(
         oversubscribe: bool = False,
         working_directory: str = ".",
         cmdargs: list = None,
+        hostname_localhost: bool = False,
     ):
         """
         Initialize the LammpsConcurrent object.
@@ -106,6 +111,7 @@ def __init__(
         self._future_queue = Queue()
         self._process = None
         self._oversubscribe = oversubscribe
+        self._hostname_localhost = hostname_localhost
         self._cmdargs = cmdargs
         self._start_process()
 
@@ -118,6 +124,7 @@ def _start_process(self):
                 "cores": self.cores,
                 "oversubscribe": self._oversubscribe,
                 "cwd": self.working_directory,
+                "hostname_localhost": self._hostname_localhost,
             },
         )
         self._process.start()

pylammpsmpi/wrapper/extended.py

@@ -257,6 +257,7 @@ def __init__(
         client: Any = None,
         mode: str = "local",
         cmdargs: Optional[list[str]] = None,
+        hostname_localhost: bool = False,
     ) -> None:
         self.cores = cores
         self.working_directory = working_directory
@@ -268,6 +269,7 @@ def __init__(
             oversubscribe=self.oversubscribe,
             working_directory=self.working_directory,
             cmdargs=cmdargs,
+            hostname_localhost=hostname_localhost,
         )
 
     def __getattr__(self, name: str) -> Any:

tests/test_ase_interface.py

@@ -1,4 +1,5 @@
 import logging
+import sys
 import unittest
 
 import numpy as np
@@ -27,6 +28,7 @@ def test_static(self):
             log_file=None,
             library=LammpsLibrary(cores=2, mode="local"),
             disable_log_file=True,
+            hostname_localhost=True,
         )
         structure = bulk("Al", cubic=True).repeat([2, 2, 2])
         lmp.interactive_structure_setter(
@@ -86,6 +88,7 @@ def test_small_displacement(self):
             log_file=None,
             library=LammpsLibrary(cores=2, mode="local"),
             disable_log_file=True,
+            hostname_localhost=True,
         )
         structure = bulk("Al", cubic=True)
         lmp.interactive_structure_setter(
@@ -121,6 +124,7 @@ def test_small_displacement(self):
             np.all(np.isclose(lmp.interactive_positions_getter(), positions))
         )
 
+    @unittest.skipIf(sys.platform == "darwin", "This test is not supported on MacOs")
     def test_small_displacement_skewed(self):
         lmp = LammpsASELibrary(
             working_directory=None,
@@ -130,6 +134,7 @@ def test_small_displacement_skewed(self):
             log_file=None,
             library=LammpsLibrary(cores=2, mode="local"),
             disable_log_file=True,
+            hostname_localhost=True,
         )
         structure = bulk("Al").repeat([2, 2, 2])
         lmp.interactive_structure_setter(
@@ -175,6 +180,7 @@ def test_static_with_statement(self):
             log_file=None,
             library=None,
             disable_log_file=True,
+            hostname_localhost=True,
         ) as lmp:
             lmp.interactive_structure_setter(
                 structure=structure,
@@ -419,6 +425,7 @@ def test_individual_calculation(self):
                 log_file=None,
                 library=LammpsLibrary(cores=2, mode="local"),
                 disable_log_file=True,
+                hostname_localhost=True,
             )
             lmp.interactive_structure_setter(
                 structure=structure,
@@ -444,6 +451,7 @@ def test_interactive_calculation(self):
             log_file=None,
             library=LammpsLibrary(cores=2, mode="local"),
             disable_log_file=True,
+            hostname_localhost=True,
         )
         for structure in self.structure_lst:
             lmp.interactive_structure_setter(
@@ -470,6 +478,7 @@ def test_interactive_calculation_inverse(self):
             log_file=None,
             library=LammpsLibrary(cores=2, mode="local"),
             disable_log_file=True,
+            hostname_localhost=True,
         )
         for structure in self.structure_lst[::-1]:
             lmp.interactive_structure_setter(

tests/test_base.py

@@ -20,6 +20,7 @@ def setUpClass(cls):
             oversubscribe=False,
             working_directory=".",
             cmdargs=["-cite", cls.citation_file],
+            hostname_localhost=True,
         )
         cls.lmp.file(cls.lammps_file)
 
@@ -33,6 +34,7 @@ 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")

tests/test_concurrent.py

@@ -17,6 +17,7 @@ def setUpClass(cls):
             oversubscribe=False,
             working_directory=".",
             cmdargs=["-cite", cls.citation_file],
+            hostname_localhost=True,
         )
         cls.lmp.file(cls.lammps_file).result()
 

tests/test_executor.py

@@ -18,6 +18,7 @@ def calc_lmp(structure):
         log_file=None,
         library=None,
         disable_log_file=True,
+        hostname_localhost=True,
     )
     lmp.interactive_structure_setter(
         structure=structure,