Refactor/ support both Pydantic 1 and 2

.github/workflows/basic.yml

@@ -18,15 +18,28 @@ jobs:
                 os: [ubuntu-latest]
                 mpi-version: [mpich]
                 python-version: [3.9, "3.10", "3.11", "3.12"]
+                pydantic-version: ["2.5.2"]
                 comms-type: [m, l]
                 include:
                     - os: macos-latest
-                      python-version: 3.11
+                      python-version: "3.11"
                       mpi-version: "mpich=4.0.3"
+                      pydantic-version: "2.5.2"
                       comms-type: m
                     - os: macos-latest
-                      python-version: 3.11
+                      python-version: "3.11"
                       mpi-version: "mpich=4.0.3"
+                      pydantic-version: "2.5.2"
+                      comms-type: l
+                    - os: ubuntu-latest
+                      mpi-version: mpich
+                      python-version: "3.10"
+                      pydantic-version: "1.10.13"
+                      comms-type: m
+                    - os: ubuntu-latest
+                      mpi-version: mpich
+                      python-version: "3.10"
+                      pydantic-version: "1.10.13"
                       comms-type: l
 
         env:
@@ -61,7 +74,7 @@ jobs:
               /usr/share/miniconda3/bin
               /usr/share/miniconda3/lib
               /usr/share/miniconda3/include
-            key: libe-${{ github.ref_name }}-${{ matrix.python-version }}-${{ matrix.comms-type }}-basic
+            key: libe-${{ github.ref_name }}-${{ matrix.python-version }}-${{ matrix.comms-type }}-${{ matrix.pydantic-version }}-basic
 
         - name: Force-update certifi
           run: |
@@ -116,8 +129,9 @@ jobs:
               /usr/share/miniconda3/include
             key: libe-${{ github.ref_name }}-${{ matrix.python-version }}-${{ matrix.comms-type }}
 
-        - name: Install libEnsemble, flake8, lock environment
+        - name: Install libEnsemble, flake8
           run: |
+            pip install pydantic==${{ matrix.pydantic-version }}
             pip install -e .
             flake8 libensemble
 

docs/requirements.txt

@@ -1,6 +1,6 @@
 sphinx<8
 sphinxcontrib-bibtex
-autodoc_pydantic<2
+autodoc_pydantic
 sphinx-design
 numpy
 sphinx_rtd_theme>1

libensemble/ensemble.py

@@ -14,6 +14,7 @@
 from libensemble.tools import add_unique_random_streams
 from libensemble.tools import parse_args as parse_args_f
 from libensemble.tools import save_libE_output
+from libensemble.utils.misc import specs_dump
 
 ATTR_ERR_MSG = 'Unable to load "{}". Is the function or submodule correctly named?'
 ATTR_ERR_MSG = "\n" + 10 * "*" + ATTR_ERR_MSG + 10 * "*" + "\n"
@@ -325,8 +326,8 @@ def libE_specs(self, new_specs):
             return
 
         # Cast new libE_specs temporarily to dict
-        if isinstance(new_specs, LibeSpecs):
-            new_specs = new_specs.dict(by_alias=True, exclude_none=True, exclude_unset=True)
+        if not isinstance(new_specs, dict):
+            new_specs = specs_dump(new_specs, by_alias=True, exclude_none=True, exclude_unset=True)
 
         # Unset "comms" if we already have a libE_specs that contains that field, that came from parse_args
         if new_specs.get("comms") and hasattr(self._libE_specs, "comms") and self.parsed:
@@ -464,14 +465,7 @@ def _parse_spec(self, loaded_spec):
 
         if len(userf_fields):
             for f in userf_fields:
-                if f == "inputs":
-                    loaded_spec["in"] = field_f[f](loaded_spec[f])
-                    loaded_spec.pop("inputs")
-                elif f == "outputs":
-                    loaded_spec["out"] = field_f[f](loaded_spec[f])
-                    loaded_spec.pop("outputs")
-                else:
-                    loaded_spec[f] = field_f[f](loaded_spec[f])
+                loaded_spec[f] = field_f[f](loaded_spec[f])
 
         return loaded_spec
 
@@ -487,13 +481,9 @@ def _parameterize(self, loaded):
                     old_spec.pop("inputs")  # avoid clashes
                 elif old_spec.get("out") and old_spec.get("outputs"):
                     old_spec.pop("inputs")  # avoid clashes
-            elif isinstance(old_spec, ClassType):
-                old_spec.__dict__.update(**loaded_spec)
-                old_spec = old_spec.dict(by_alias=True)
+                setattr(self, f, ClassType(**old_spec))
             else:  # None. attribute not set yet
                 setattr(self, f, ClassType(**loaded_spec))
-                return
-            setattr(self, f, ClassType(**old_spec))
 
     def from_yaml(self, file_path: str):
         """Parameterizes libEnsemble from ``yaml`` file"""

libensemble/libE.py

@@ -118,7 +118,6 @@
 from typing import Callable, Dict
 
 import numpy as np
-from pydantic import validate_arguments
 
 from libensemble.comms.comms import QCommProcess, QCommThread, Timeout
 from libensemble.comms.logs import manager_logging_config
@@ -133,6 +132,8 @@
 from libensemble.tools.alloc_support import AllocSupport
 from libensemble.tools.tools import _USER_SIM_ID_WARNING
 from libensemble.utils import launcher
+from libensemble.utils.misc import specs_dump
+from libensemble.utils.pydantic_bindings import libE_wrapper
 from libensemble.utils.timer import Timer
 from libensemble.version import __version__
 from libensemble.worker import worker_main
@@ -142,7 +143,7 @@
 # logger.setLevel(logging.DEBUG)
 
 
-@validate_arguments
+@libE_wrapper
 def libE(
     sim_specs: SimSpecs,
     gen_specs: GenSpecs,
@@ -230,12 +231,11 @@ def libE(
         exit_criteria=exit_criteria,
     )
 
-    # get corresponding dictionaries back (casted in libE() def)
-    sim_specs = ensemble.sim_specs.dict(by_alias=True)
-    gen_specs = ensemble.gen_specs.dict(by_alias=True)
-    exit_criteria = ensemble.exit_criteria.dict(by_alias=True, exclude_none=True)
-    alloc_specs = ensemble.alloc_specs.dict(by_alias=True)
-    libE_specs = ensemble.libE_specs.dict(by_alias=True)
+    (sim_specs, gen_specs, alloc_specs, libE_specs) = [
+        specs_dump(spec, by_alias=True)
+        for spec in [ensemble.sim_specs, ensemble.gen_specs, ensemble.alloc_specs, ensemble.libE_specs]
+    ]
+    exit_criteria = specs_dump(ensemble.exit_criteria, by_alias=True, exclude_none=True)
 
     # Extract platform info from settings or environment
     platform_info = get_platform(libE_specs)

libensemble/resources/platforms.py

@@ -12,9 +12,9 @@
 import subprocess
 from typing import Optional
 
-from pydantic import BaseConfig, BaseModel, root_validator, validator
+from pydantic import BaseModel
 
-BaseConfig.validate_assignment = True
+from libensemble.utils.misc import specs_dump
 
 
 class PlatformException(Exception):
@@ -28,25 +28,25 @@
     All are optional, and any not defined will be determined by libEnsemble's auto-detection.
     """
 
-    mpi_runner: Optional[str]
+    mpi_runner: Optional[str] = None
     """MPI runner: One of ``"mpich"``, ``"openmpi"``, ``"aprun"``,
     ``"srun"``, ``"jsrun"``, ``"msmpi"``, ``"custom"`` """
 
-    runner_name: Optional[str]
+    runner_name: Optional[str] = None
     """Literal string of MPI runner command. Only needed if different to the default
 
     Note that ``"mpich"`` and ``"openmpi"`` runners have the default command ``"mpirun"``
     """
-    cores_per_node: Optional[int]
+    cores_per_node: Optional[int] = None
     """Number of physical CPU cores on a compute node of the platform"""
 
-    logical_cores_per_node: Optional[int]
+    logical_cores_per_node: Optional[int] = None
     """Number of logical CPU cores on a compute node of the platform"""
 
-    gpus_per_node: Optional[int]
+    gpus_per_node: Optional[int] = None
     """Number of GPU devices on a compute node of the platform"""
 
-    gpu_setting_type: Optional[str]
+    gpu_setting_type: Optional[str] = None
     """ How GPUs will be assigned.
 
     Must take one of the following string options.
@@ -82,14 +82,14 @@
 
     """
 
-    gpu_setting_name: Optional[str]
+    gpu_setting_name: Optional[str] = None
     """Name of GPU setting
 
     See :attr:`gpu_setting_type` for more details.
 
     """
 
-    gpu_env_fallback: Optional[str]
+    gpu_env_fallback: Optional[str] = None
     """GPU fallback environment setting if not using an MPI runner.
 
     For example:
@@ -106,7 +106,7 @@
 
     """
 
-    scheduler_match_slots: Optional[bool]
+    scheduler_match_slots: Optional[bool] = True
     """
     Whether the libEnsemble resource scheduler should only assign matching slots when
     there are multiple (partial) nodes assigned to a sim function.
@@ -121,31 +121,6 @@
     (allowing for more efficient scheduling when MPI runs cross nodes).
     """
 
-    @validator("gpu_setting_type")
-    def check_gpu_setting_type(cls, value):
-        if value is not None:
-            assert value in [
-                "runner_default",
-                "env",
-                "option_gpus_per_node",
-                "option_gpus_per_task",
-            ], "Invalid label for GPU specification type"
-        return value
-
-    @validator("mpi_runner")
-    def check_mpi_runner_type(cls, value):
-        if value is not None:
-            assert value in ["mpich", "openmpi", "aprun", "srun", "jsrun", "msmpi", "custom"], "Invalid MPI runner name"
-        return value
-
-    @root_validator
-    def check_logical_cores(cls, values):
-        if values.get("cores_per_node") and values.get("logical_cores_per_node"):
-            assert (
-                values["logical_cores_per_node"] % values["cores_per_node"] == 0
-            ), "Logical cores doesn't divide evenly into cores"
-        return values
-
 
 # On SLURM systems, let srun assign free GPUs on the node
 class Crusher(Platform):
@@ -298,9 +273,9 @@
     platform_info = {}
     if os.environ.get("NERSC_HOST") == "perlmutter":
         if os.environ.get("SLURM_JOB_PARTITION").startswith("gpu_"):
-            platform_info = PerlmutterGPU().dict(by_alias=True)
+            platform_info = specs_dump(PerlmutterGPU(), by_alias=True)
         else:
-            platform_info = PerlmutterCPU().dict(by_alias=True)
+            platform_info = specs_dump(PerlmutterCPU(), by_alias=True)
     return platform_info
 
 
@@ -314,7 +289,7 @@
     platform_info = {}
     try:
         domain_name = subprocess.check_output(run_cmd).decode().rstrip()
-        platform_info = detect_systems[domain_name]().dict(by_alias=True)
+        platform_info = specs_dump(detect_systems[domain_name](), by_alias=True)
     except Exception:
         platform_info = known_envs()
     return platform_info
@@ -333,7 +308,7 @@
     name = libE_specs.get("platform") or os.environ.get("LIBE_PLATFORM")
     if name:
         try:
-            known_platforms = Known_platforms().dict()
+            known_platforms = specs_dump(Known_platforms(), exclude_none=True)
             platform_info = known_platforms[name]
         except KeyError:
             raise PlatformException(f"Error. Unknown platform requested {name}")