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Refactor/init history opts plus docs change #1139

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Oct 19, 2023
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Refactor/init history opts plus docs change #1139

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9940b64
due to LibeSpecs options being attributes instead of keys, they reall…
jlnav Oct 18, 2023
0253a7c
move some options, add some whitespace
jlnav Oct 18, 2023
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152 changes: 89 additions & 63 deletions docs/data_structures/libE_specs.rst
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Expand Up @@ -24,30 +24,31 @@ libEnsemble is primarily customized by setting options within a ``LibeSpecs`` cl

.. tab-item:: General

"comms" [str] = ``"mpi"``:
**comms** [str] = ``"mpi"``:
Manager/Worker communications mode: ``'mpi'``, ``'local'``, or ``'tcp'``.
"nworkers" [int]:

**nworkers** [int]:
Number of worker processes in ``"local"`` or ``"tcp"``.
"mpi_comm" [MPI communicator] = ``MPI.COMM_WORLD``:

**mpi_comm** [MPI communicator] = ``MPI.COMM_WORLD``:
libEnsemble MPI communicator.
"dry_run" [bool] = ``False``:

**dry_run** [bool] = ``False``:
Whether libEnsemble should immediately exit after validating all inputs.
"abort_on_exception" [bool] = ``True``:

**abort_on_exception** [bool] = ``True``:
In MPI mode, whether to call ``MPI_ABORT`` on an exception.
If ``False``, an exception will be raised by the manager.
"save_every_k_sims" [int]:
Save history array to file after every k simulated points.
"save_every_k_gens" [int]:
Save history array to file after every k generated points.
"save_H_and_persis_on_abort" [bool] = ``True``:
Save states of ``H`` and ``persis_info`` to file on aborting after an exception.
"worker_timeout" [int] = ``1``:

**worker_timeout** [int] = ``1``:
On libEnsemble shutdown, number of seconds after which workers considered timed out,
then terminated.
"kill_canceled_sims" [bool] = ``False``:
Try to kill sims with ``"cancel_requested"`` set to ``True``.

**kill_canceled_sims** [bool] = ``False``:
Try to kill sims with ``cancel_requested`` set to ``True``.
If ``False``, the manager avoids this moderate overhead.
"disable_log_files" [bool] = ``False``:

**disable_log_files** [bool] = ``False``:
Disable ``ensemble.log`` and ``libE_stats.txt`` log files.

.. tab-item:: Directories
Expand All @@ -56,35 +57,35 @@ libEnsemble is primarily customized by setting options within a ``LibeSpecs`` cl

.. tab-item:: General

"use_workflow_dir" [bool] = ``False``:
**use_workflow_dir** [bool] = ``False``:
Whether to place *all* log files, dumped arrays, and default ensemble-directories in a
separate ``workflow`` directory. Each run is suffixed with a hash.
If copying back an ensemble directory from another location, the copy is placed here.

"workflow_dir_path" [str]:
**workflow_dir_path** [str]:
Optional path to the workflow directory.

"ensemble_dir_path" [str] = ``"./ensemble"``:
**ensemble_dir_path** [str] = ``"./ensemble"``:
Path to main ensemble directory. Can serve
as single working directory for workers, or contain calculation directories.

.. code-block:: python

libE_specs["ensemble_dir_path"] = "/scratch/my_ensemble"
LibeSpecs.ensemble_dir_path = "/scratch/my_ensemble"

"ensemble_copy_back" [bool] = ``False``:
**ensemble_copy_back** [bool] = ``False``:
Whether to copy back contents of ``ensemble_dir_path`` to launch
location. Useful if ``ensemble_dir_path`` is located on node-local storage.

"reuse_output_dir" [bool] = ``False``:
**reuse_output_dir** [bool] = ``False``:
Whether to allow overwrites and access to previous ensemble and workflow directories in subsequent runs.
``False`` by default to protect results.

"calc_dir_id_width" [int] = ``4``:
**calc_dir_id_width** [int] = ``4``:
The width of the numerical ID component of a calculation directory name. Leading
zeros are padded to the sim/gen ID.

"use_worker_dirs" [bool] = ``False``:
**use_worker_dirs** [bool] = ``False``:
Whether to organize calculation directories under worker-specific directories:

.. tab-set::
Expand All @@ -94,9 +95,9 @@ libEnsemble is primarily customized by setting options within a ``LibeSpecs`` cl
.. code-block::

- /ensemble_dir
- /sim0
- /gen1
- /sim1
- /sim0000
- /gen0001
- /sim0001
...

.. tab-item:: True
Expand All @@ -105,135 +106,160 @@ libEnsemble is primarily customized by setting options within a ``LibeSpecs`` cl

- /ensemble_dir
- /worker1
- /sim0
- /gen1
- /sim4
- /sim0000
- /gen0001
- /sim0004
...
- /worker2
...

.. tab-item:: Sims

"sim_dirs_make" [bool] = ``False``:
**sim_dirs_make** [bool] = ``False``:
Whether to make calculation directories for each simulation function call.

"sim_dir_copy_files" [list]:
**sim_dir_copy_files** [list]:
Paths to files or directories to copy into each sim directory, or ensemble directory.
List of strings or ``pathlib.Path`` objects.

"sim_dir_symlink_files" [list]:
**sim_dir_symlink_files** [list]:
Paths to files or directories to symlink into each sim directory, or ensemble directory.
List of strings or ``pathlib.Path`` objects.

"sim_input_dir" [str]:
**sim_input_dir** [str]:
Copy this directory's contents into the working directory upon calling the simulation function.

.. tab-item:: Gens

"gen_dirs_make" [bool] = ``False``:
**gen_dirs_make** [bool] = ``False``:
Whether to make generator-specific calculation directories for each generator function call.
*Each persistent generator creates a single directory*.

"gen_dir_copy_files" [list]:
**gen_dir_copy_files** [list]:
Paths to copy into the working directory upon calling the generator function.
List of strings or ``pathlib.Path`` objects

"gen_dir_symlink_files" [list]:
**gen_dir_symlink_files** [list]:
Paths to files or directories to symlink into each gen directory.
List of strings or ``pathlib.Path`` objects

"gen_input_dir" [str]:
**gen_input_dir** [str]:
Copy this directory's contents into the working directory upon calling the generator function.

.. tab-item:: Profiling

"profile" [bool] = ``False``:
**profile** [bool] = ``False``:
Profile manager and worker logic using ``cProfile``.
"safe_mode" [bool] = ``True``:

**safe_mode** [bool] = ``True``:
Prevents user functions from overwriting internal fields, but requires moderate overhead.
"stats_fmt" [dict]:

**stats_fmt** [dict]:
A dictionary of options for formatting ``"libE_stats.txt"``.
See "Formatting Options for libE_stats.txt".

.. tab-item:: TCP

"workers" [list]:
**workers** [list]:
TCP Only: A list of worker hostnames.
"ip" [str]:

**ip** [str]:
TCP Only: IP address for Manager's system.
"port" [int]:

**port** [int]:
TCP Only: Port number for Manager's system.
"authkey" [str]:

**authkey** [str]:
TCP Only: Authkey for Manager's system.
"workerID" [int]:

**workerID** [int]:
TCP Only: Worker ID number assigned to the new process.
"worker_cmd" [list]:

**worker_cmd** [list]:
TCP Only: Split string corresponding to worker/client Python process invocation. Contains
a local Python path, calling script, and manager/server format-fields for ``manager_ip``,
``manager_port``, ``authkey``, and ``workerID``. ``nworkers`` is specified normally.

.. tab-item:: History

"use_persis_return_gen" [bool] = ``False``:
**save_every_k_sims** [int]:
Save history array to file after every k simulated points.

**save_every_k_gens** [int]:
Save history array to file after every k generated points.

**save_H_and_persis_on_abort** [bool] = ``True``:
Save states of ``H`` and ``persis_info`` to file on aborting after an exception.

**save_H_on_completion** Optional[bool] = ``True``
Save state of ``H`` to file upon completing a workflow.

**save_H_with_date** Optional[bool] = ``False``
Save ``H`` filename contains date and timestamp.

**H_file_prefix** Optional[str] = ``"libE_history"``
Prefix for ``H`` filename.

**use_persis_return_gen** [bool] = ``False``:
Adds persistent generator output fields to the History array on return.

"use_persis_return_sim" [bool] = ``False``:
**use_persis_return_sim** [bool] = ``False``:
Adds persistent simulator output fields to the History array on return.

"final_gen_send" [bool] = ``False``:
**final_gen_send** [bool] = ``False``:
Send final simulation results to persistent generators before shutdown.
The results will be sent along with the ``PERSIS_STOP`` tag.

.. tab-item:: Resources

"disable_resource_manager" [bool] = ``False``:
**disable_resource_manager** [bool] = ``False``:
Disable the built-in resource manager, including automatic resource detection
and/or assignment of resources to workers. ``"resource_info"`` will be ignored.

"platform" [str]:
Name of a :ref:`known platform<known-platforms>`, e.g., ``libE_specs["platform"] = "perlmutter_g"``
**platform** [str]:
Name of a :ref:`known platform<known-platforms>`, e.g., ``LibeSpecs.platform = "perlmutter_g"``
Alternatively set the ``LIBE_PLATFORM`` environment variable.

"platform_specs" [Platform|dict]:
**platform_specs** [Platform|dict]:
A ``Platform`` object (or dictionary) specifying :ref:`settings for a platform.<platform-fields>`.
Fields not provided will be auto-detected. Can be set to a :ref:`known platform object<known-platforms>`.

"num_resource_sets" [int]:
**num_resource_sets** [int]:
The total number of resource sets into which resources will be divided.
By default resources will be divided by workers (excluding
``zero_resource_workers``).

"gen_num_procs" [int] = ``0``:
**gen_num_procs** [int] = ``0``:
The default number of processors (MPI ranks) required by generators. Unless
overridden by equivalent ``persis_info`` settings, generators will be allocated
this many processors for applications launched via the MPIExecutor.

"gen_num_gpus" [int] = ``0``:
**gen_num_gpus** [int] = ``0``:
The default number of GPUs required by generators. Unless overridden by
the equivalent ``persis_info`` settings, generators will be allocated this
many GPUs.

"enforce_worker_core_bounds" [bool] = ``False``:
**enforce_worker_core_bounds** [bool] = ``False``:
Permit submission of tasks with a
higher processor count than the CPUs available to the worker.
Larger node counts are not allowed. Ignored when
``disable_resource_manager`` is set.

"dedicated_mode" [bool] = ``False``:
**dedicated_mode** [bool] = ``False``:
Disallow any resources running libEnsemble processes (manager and workers)
from being valid targets for app submissions.

"zero_resource_workers" [list of ints]:
**zero_resource_workers** [list of ints]:
List of workers (by IDs) that require no resources. For when a fixed mapping of workers
to resources is required. Otherwise, use ``"num_resource_sets"``.
to resources is required. Otherwise, use ``num_resource_sets``.
For use with supported allocation functions.

"resource_info" [dict]:
**resource_info** [dict]:
Provide resource information that will override automatically detected resources.
The allowable fields are given below in "Overriding Resource Auto-Detection"
Ignored if ``"disable_resource_manager"`` is set.
Ignored if ``disable_resource_manager`` is set.

"scheduler_opts" [dict]:
**scheduler_opts** [dict]:
Options for the resource scheduler.
See "Scheduler Options" for more options.

Expand Down
9 changes: 9 additions & 0 deletions libensemble/specs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -232,6 +232,15 @@ class LibeSpecs(BaseModel):
save_H_and_persis_on_abort: Optional[bool] = True
""" Save states of ``H`` and ``persis_info`` to file on aborting after an exception."""

save_H_on_completion: Optional[bool] = True
""" Save state of ``H`` to file upon completing a workflow."""

save_H_with_date: Optional[bool] = False
""" ``H`` filename contains date and timestamp."""

H_file_prefix: Optional[str] = "libE_history"
""" Prefix for ``H`` filename."""

worker_timeout: Optional[int] = 1
""" On libEnsemble shutdown, number of seconds after which workers considered timed out, then terminated. """

Expand Down