Add more tests

src/asyncmd/config.py

@@ -36,7 +36,7 @@
         TrajectoryFunctionValueCacheInH5PY as _TrajectoryFunctionValueCacheInH5PY,
         )
 # pylint: disable-next=unused-import
 from .slurm import set_slurm_settings, set_all_slurm_settings
 
 
 if typing.TYPE_CHECKING:  # pragma: no cover
@@ -65,7 +65,7 @@
     """
     # NOTE: I think we should use a conservative default, e.g. 0.25*cpu_count()
     # pylint: disable-next=global-statement
     global _SEMAPHORES
     if num is None:
         if (logical_cpu_count := os.cpu_count()) is not None:
             num = max(1, int(logical_cpu_count / 4))
@@ -73,7 +73,11 @@
             # fallback if os.cpu_count() can not determine the number of cpus
             # play it save and not have more than 2?
             num = 2
+    elif num < 1:
+        raise ValueError("`num` must be at least 1!")
     if max_num is not None:
+        if max_num < 1:
+            raise ValueError("`max_num` must be at least 1!")
         num = min((num, max_num))
     _SEMAPHORES[_SEMAPHORES_KEYS.MAX_PROCESS] = asyncio.BoundedSemaphore(num)
 
@@ -108,7 +112,7 @@
     # and subprocess.check_call [which also need files/pipes to work])
     # also maybe we need other open files like a storage :)
     # pylint: disable-next=global-statement
     global _SEMAPHORES
     rlim_soft = resource.getrlimit(resource.RLIMIT_NOFILE)[0]
     if num is None:
         num = rlim_soft
@@ -158,7 +162,7 @@
         python/asyncmd. `None` means do not limit the maximum number of jobs.
     """
     # pylint: disable-next=global-statement
     global _OPT_SEMAPHORES
     if num is None:
         _OPT_SEMAPHORES[_OPT_SEMAPHORES_KEYS.SLURM_MAX_JOB] = None
     else:
@@ -196,7 +200,7 @@
         Raised if ``cache_type`` is not one of the allowed values.
     """
     # pylint: disable-next=global-statement
     global _GLOBALS
     allowed_values = ["h5py", "npz", "memory"]
     if (cache_type := cache_type.lower()) not in allowed_values:
         raise ValueError(f"Given cache type must be one of {allowed_values}."
@@ -253,7 +257,7 @@
         Whether to clear the old/previously set cache, by default False.
     """
     # pylint: disable-next=global-statement
     global _GLOBALS
     if _GLOBALS.get(_GLOBALS_KEYS.TRAJECTORY_FUNCTION_CACHE_TYPE, "not_set") != "h5py":
         # nothing to copy as h5py was not the old cache type
         if h5py_group.file.mode == "r":
@@ -328,7 +332,7 @@
     """
     print(f"Values controlling caching: {_GLOBALS}")
     # pylint: disable-next=protected-access
     sem_print = {key: sem._value
                  for key, sem in {**_SEMAPHORES, **_OPT_SEMAPHORES}.items()
                  if sem is not None}
     print(f"Semaphores controlling resource usage: {sem_print}")

tests/conftest.py

@@ -26,6 +26,13 @@
                                        reason="Need gromacs (gmx) executable.")
 
 
+@pytest.fixture
+def h5py():
+    """Fixture to import h5py."""
+    return pytest.importorskip("h5py", minversion=None,
+                               reason="Requires 'h5py' to run.")
+
+
 def pytest_addoption(parser):
     parser.addoption(
         "--runslow", action="store_true", default=False, help="run slow tests"