executorlib 1.8.1__tar.gz → 1.9.0__tar.gz

{executorlib-1.8.1 → executorlib-1.9.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: executorlib
-Version: 1.8.1
+Version: 1.9.0
 Summary: Up-scale python functions for high performance computing (HPC) with executorlib.
 Project-URL: Homepage, https://github.com/pyiron/executorlib
 Project-URL: Documentation, https://executorlib.readthedocs.io
@@ -54,13 +54,14 @@ Requires-Dist: h5py<=3.15.1,>=3.6.0; extra == 'all'
 Requires-Dist: ipython<=9.9.0,>=7.33.0; extra == 'all'
 Requires-Dist: mpi4py<=4.1.1,>=3.1.4; extra == 'all'
 Requires-Dist: networkx<=3.6.1,>=2.8.8; extra == 'all'
+Requires-Dist: pydantic<=2.12.5,>=2.5.3; extra == 'all'
 Requires-Dist: pygraphviz<=1.14,>=1.10; extra == 'all'
-Requires-Dist: pysqa==0.3.4; extra == 'all'
+Requires-Dist: pysqa==0.3.5; extra == 'all'
 Provides-Extra: cache
 Requires-Dist: h5py<=3.15.1,>=3.6.0; extra == 'cache'
 Provides-Extra: cluster
 Requires-Dist: h5py<=3.15.1,>=3.6.0; extra == 'cluster'
-Requires-Dist: pysqa==0.3.4; extra == 'cluster'
+Requires-Dist: pysqa==0.3.5; extra == 'cluster'
 Provides-Extra: graph
 Requires-Dist: networkx<=3.6.1,>=2.8.8; extra == 'graph'
 Requires-Dist: pygraphviz<=1.14,>=1.10; extra == 'graph'
@@ -70,6 +71,8 @@ Requires-Dist: networkx<=3.6.1,>=2.8.8; extra == 'graphnotebook'
 Requires-Dist: pygraphviz<=1.14,>=1.10; extra == 'graphnotebook'
 Provides-Extra: mpi
 Requires-Dist: mpi4py<=4.1.1,>=3.1.4; extra == 'mpi'
+Provides-Extra: validation
+Requires-Dist: pydantic<=2.12.5,>=2.5.3; extra == 'validation'
 Description-Content-Type: text/markdown
 
 # executorlib

{executorlib-1.8.1 → executorlib-1.9.0}/pyproject.toml

@@ -52,13 +52,17 @@ graphnotebook = [
 ]
 mpi = ["mpi4py>=3.1.4,<=4.1.1"]
 cluster = [
-    "pysqa==0.3.4",
+    "pysqa==0.3.5",
     "h5py>=3.6.0,<=3.15.1",
 ]
+validation = [
+    "pydantic>=2.5.3,<=2.12.5",
+]
 all = [
     "mpi4py>=3.1.4,<=4.1.1",
-    "pysqa==0.3.4",
+    "pysqa==0.3.5",
     "h5py>=3.6.0,<=3.15.1",
+    "pydantic>=2.5.3,<=2.12.5",
     "pygraphviz>=1.10,<=1.14",
     "networkx>=2.8.8,<=3.6.1",
     "ipython>=7.33.0,<=9.9.0",

{executorlib-1.8.1 → executorlib-1.9.0}/src/executorlib/__init__.py

@@ -12,6 +12,7 @@ Finally, the get_cache_data() function allows users to cache the content of thei
 pandas.DataFrame.
 """
 
+from concurrent.futures import Future
 from typing import Optional
 
 import executorlib._version
@@ -43,9 +44,35 @@ def get_cache_data(cache_directory: str) -> list[dict]:
     return get_cache_data(cache_directory=cache_directory)
 
 
+def get_future_from_cache(
+    cache_directory: str,
+    cache_key: str,
+) -> Future:
+    """
+    Reload future from HDF5 file in cache directory with the given cache key. The function checks if the output file
+    exists, if not it checks for the input file. If neither of them exist, it raises a FileNotFoundError. If the output
+    file exists, it loads the output and sets it as the result of the future. If only the input file exists, it checks
+    if the execution is finished and if there was an error. If there was no error, it sets the output as the result of
+    the future, otherwise it raises the error.
+
+    Args:
+        cache_directory (str): The directory to store cache files.
+        cache_key (str): The key of the cache file to be reloaded.
+
+    Returns:
+        Future: Future object containing the result of the execution of the python function.
+    """
+    from executorlib.standalone.hdf import get_future_from_cache
+
+    return get_future_from_cache(
+        cache_directory=cache_directory,
+        cache_key=cache_key,
+    )
+
+
 def terminate_tasks_in_cache(
     cache_directory: str,
-    config_directory: Optional[str] = None,
+    pysqa_config_directory: Optional[str] = None,
     backend: Optional[str] = None,
 ):
     """
@@ -53,20 +80,46 @@ def terminate_tasks_in_cache(
 
     Args:
         cache_directory (str): The directory to store cache files.
-        config_directory (str, optional): path to the config directory.
+        pysqa_config_directory (str, optional): path to the pysqa config directory.
         backend (str, optional): name of the backend used to spawn tasks ["slurm", "flux"].
     """
     from executorlib.task_scheduler.file.spawner_pysqa import terminate_tasks_in_cache
 
     return terminate_tasks_in_cache(
         cache_directory=cache_directory,
-        config_directory=config_directory,
+        pysqa_config_directory=pysqa_config_directory,
+        backend=backend,
+    )
+
+
+def terminate_task_in_cache(
+    cache_directory: str,
+    cache_key: str,
+    pysqa_config_directory: Optional[str] = None,
+    backend: Optional[str] = None,
+):
+    """
+    Delete a specific job stored in the cache directory from the queuing system
+
+    Args:
+        cache_directory (str): The directory to store cache files.
+        cache_key (str): The key of the cache file to be deleted.
+        pysqa_config_directory (str, optional): path to the pysqa config directory.
+        backend (str, optional): name of the backend used to spawn tasks ["slurm", "flux"].
+    """
+    from executorlib.task_scheduler.file.spawner_pysqa import terminate_task_in_cache
+
+    return terminate_task_in_cache(
+        cache_directory=cache_directory,
+        cache_key=cache_key,
+        pysqa_config_directory=pysqa_config_directory,
         backend=backend,
     )
 
 
 __all__: list[str] = [
     "get_cache_data",
+    "get_future_from_cache",
     "get_item_from_future",
     "split_future",
     "terminate_tasks_in_cache",

{executorlib-1.8.1 → executorlib-1.9.0}/src/executorlib/_version.py

@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
 commit_id: COMMIT_ID
 __commit_id__: COMMIT_ID
 
-__version__ = version = '1.8.1'
-__version_tuple__ = version_tuple = (1, 8, 1)
+__version__ = version = '1.9.0'
+__version_tuple__ = version_tuple = (1, 9, 0)
 
 __commit_id__ = commit_id = None

{executorlib-1.8.1 → executorlib-1.9.0}/src/executorlib/api.py

@@ -8,6 +8,7 @@ functionality is considered internal and might change during minor releases.
 from executorlib.executor.single import TestClusterExecutor
 from executorlib.standalone.command import get_command_path
 from executorlib.standalone.interactive.communication import (
+    ExecutorlibSocketError,
     SocketInterface,
     interface_bootup,
     interface_connect,
@@ -32,4 +33,5 @@ __all__: list[str] = [
     "MpiExecSpawner",
     "SocketInterface",
     "SubprocessSpawner",
+    "ExecutorlibSocketError",
 ]

{executorlib-1.8.1 → executorlib-1.9.0}/src/executorlib/backend/cache_parallel.py

@@ -39,11 +39,11 @@ def main() -> None:
 
     time_start = time.time()
     apply_dict = {}
-    if mpi_rank_zero:
-        apply_dict = backend_load_file(file_name=file_name)
-    apply_dict = MPI.COMM_WORLD.bcast(apply_dict, root=0)
-    output = apply_dict["fn"].__call__(*apply_dict["args"], **apply_dict["kwargs"])
     try:
+        if mpi_rank_zero:
+            apply_dict = backend_load_file(file_name=file_name)
+        apply_dict = MPI.COMM_WORLD.bcast(apply_dict, root=0)
+        output = apply_dict["fn"].__call__(*apply_dict["args"], **apply_dict["kwargs"])
         result = (
             MPI.COMM_WORLD.gather(output, root=0) if mpi_size_larger_one else output
         )