Merge pull request #426 from Libensemble/experimental/aposmm_rc

Experimental/aposmm rc

.flake8

@@ -36,7 +36,7 @@ per-file-ignores =
         examples/gen_funcs/*aposmm.py:E501
 
         # Need to set something before the APOSMM import
-        libensemble/tests/scaling_tests/warpx/run_libE_on_warpX_aposmm.py:E402
+        libensemble/tests/scaling_tests/warpx/run_libensemble_on_warpx.py:E402
         libensemble/gen_funcs/persistent_aposmm.py:E402, E501
         libensemble/tests/regression_tests/test_persistent_aposmm*:E402
         libensemble/tests/regression_tests/test_aposmm*:E402

docs/conf.py

@@ -30,7 +30,7 @@ class Mock(MagicMock):
     def __getattr__(cls, name):
             return MagicMock()
 
-MOCK_MODULES = ['argparse', 'numpy', 'mpi4py' , 'scipy', 'numpy.lib', 'numpy.lib.recfunctions', 'math', 'petsc4py', 'PETSc', 'nlopt', 'scipy.spatial', 'scipy.spatial.distance']
+MOCK_MODULES = ['argparse', 'numpy', 'mpi4py' , 'dfols', 'scipy', 'numpy.lib', 'numpy.lib.recfunctions', 'math', 'petsc4py', 'PETSc', 'nlopt', 'scipy.spatial', 'scipy.spatial.distance']
 sys.modules.update((mod_name, Mock()) for mod_name in MOCK_MODULES)
 
 #from libensemble import *

docs/data_structures/exit_criteria.rst

@@ -21,7 +21,7 @@ Exit criteria for libEnsemble::
 .. seealso::
   From `test_branin_aposmm_nlopt_and_then_scipy.py`_.
 
-  ..  literalinclude:: ../../libensemble/tests/regression_tests/test_sim_dirs.py
+  ..  literalinclude:: ../../libensemble/tests/regression_tests/test_aposmm_sim_dirs.py
       :start-at: exit_criteria
       :end-before: end_exit_criteria_rst_tag
 

docs/examples/gen_funcs.rst

@@ -12,9 +12,29 @@ sampling
   :members:
   :undoc-members:
 
-APOSMM
-------
-.. automodule:: aposmm
+Persistent APOSMM
+-----------------
+
+Configuring APOSMM
+^^^^^^^^^^^^^^^^^^
+
+By default, persistent APOSMM will import several optmizers which require
+external packages and MPI. To import only the optmizers you are using
+you can add the following lines in your calling script, before importing APOSMM::
+
+    import libensemble.gen_funcs
+    libensemble.gen_funcs.rc.aposmm_optimizers = <optimizers>
+
+Where ``optimizers`` can be a string or list of strings.
+
+The options are:
+
+    - ``'petsc'``, ``'nlopt'``, ``'dfols'``, ``'scipy'``, ``'external'``
+
+Persistent APOSMM
+^^^^^^^^^^^^^^^^^
+
+.. automodule:: persistent_aposmm
   :members:
   :undoc-members:
 

libensemble/gen_funcs/__init__.py

@@ -3,8 +3,8 @@ def rc(**kargs):
 
     Parameters
     ----------
-    aposmm_optimizer : string
-        Set the aposmm optimizer (to prevent all options being imported).
+    aposmm_optimizers : string or list of strings
+        Select the aposmm optimizer/s (to prevent all options being imported).
 
 
     """
@@ -15,5 +15,5 @@ def rc(**kargs):
         setattr(rc, key, value)
 
 
-rc.aposmm_optimizer = True
+rc.aposmm_optimizers = None
 __import__('sys').modules[__name__ + '.rc'] = rc

libensemble/gen_funcs/aposmm.py

@@ -11,16 +11,32 @@
 import traceback
 import numpy as np
 from scipy.spatial.distance import cdist, pdist, squareform
-from scipy import optimize as scipy_optimize
-
-from mpi4py import MPI
-from petsc4py import PETSc
-
 from numpy.lib.recfunctions import merge_arrays
-
 from math import log, gamma, pi, sqrt
 
-import nlopt
+import libensemble.gen_funcs
+optimizer_list = ['petsc', 'nlopt', 'scipy']
+optimizers = libensemble.gen_funcs.rc.aposmm_optimizers
+
+if optimizers is None:
+    from mpi4py import MPI
+    from petsc4py import PETSc
+    import nlopt
+    from scipy import optimize as scipy_optimize
+else:
+    if not isinstance(optimizers, list):
+        optimizers = [optimizers]
+    unrec = set(optimizers) - set(optimizer_list)
+    if unrec:
+        print('APOSMM Warning: unrecognized optimizers {}'.format(unrec))
+
+    if 'petsc' in optimizers:
+        from mpi4py import MPI
+        from petsc4py import PETSc
+    if 'nlopt' in optimizers:
+        import nlopt
+    if 'scipy' in optimizers:
+        from scipy import optimize as scipy_optimize
 
 
 class APOSMMException(Exception):

libensemble/gen_funcs/persistent_aposmm.py

@@ -11,33 +11,42 @@
 
 import numpy as np
 from scipy.spatial.distance import cdist
-from scipy import optimize as sp_opt
 from math import log, gamma, pi, sqrt
 
 import libensemble.gen_funcs
-optimizer = libensemble.gen_funcs.rc.aposmm_optimizer
-if optimizer == 'petsc':
-    from petsc4py import PETSc
-elif optimizer == 'nlopt':
-    import nlopt
-elif optimizer == 'dfols':
-    import dfols
-elif optimizer in ['scipy', 'external']:
-    pass
-else:
-    if optimizer is not None:
-        print('APOSMM Warning: {} optimizer not recognized. Loading all')
+optimizer_list = ['petsc', 'nlopt', 'dfols', 'scipy', 'external']
+optimizers = libensemble.gen_funcs.rc.aposmm_optimizers
+
+if optimizers is None:
     from mpi4py import MPI
     from petsc4py import PETSc
     import nlopt
     import dfols
+    from scipy import optimize as sp_opt
+else:
+    if not isinstance(optimizers, list):
+        optimizers = [optimizers]
+    unrec = set(optimizers) - set(optimizer_list)
+    if unrec:
+        print('APOSMM Warning: unrecognized optimizers {}'.format(unrec))
+
+    if 'petsc' in optimizers:
+        from mpi4py import MPI
+        from petsc4py import PETSc
+    if 'nlopt' in optimizers:
+        import nlopt
+    if 'dfols' in optimizers:
+        import dfols
+    if 'scipy' in optimizers:
+        from scipy import optimize as sp_opt
+    if 'external' in optimizers:
+        pass
 
 
 from libensemble.message_numbers import STOP_TAG, PERSIS_STOP, FINISHED_PERSISTENT_GEN_TAG
 from libensemble.tools.gen_support import send_mgr_worker_msg
 from libensemble.tools.gen_support import get_mgr_worker_msg
 
-
 from multiprocessing import Event, Process, Queue
 
 

libensemble/tests/regression_tests/test_aposmm_one_residual_at_a_time.py

@@ -18,7 +18,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.chwirut1 import chwirut_eval as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.aposmm import aposmm_logic as gen_f
+
 from libensemble.alloc_funcs.fast_alloc_and_pausing import give_sim_work_first as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import persis_info_3 as persis_info, aposmm_gen_out as gen_out

libensemble/tests/regression_tests/test_aposmm_pounders.py

@@ -18,7 +18,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.chwirut1 import chwirut_eval as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.aposmm import aposmm_logic as gen_f
+
 from libensemble.tests.regression_tests.support import persis_info_2 as persis_info, aposmm_gen_out as gen_out
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 

libensemble/tests/regression_tests/test_pounders_splitcomm.py → libensemble/tests/regression_tests/test_aposmm_pounders_splitcomm.py

@@ -19,7 +19,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.chwirut1 import chwirut_eval as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.aposmm import aposmm_logic as gen_f
+
 from libensemble.tests.regression_tests.support import persis_info_2 as persis_info, aposmm_gen_out as gen_out
 from libensemble.tests.regression_tests.common import mpi_comm_split
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams

libensemble/tests/regression_tests/test_pounders_subcomm.py → libensemble/tests/regression_tests/test_aposmm_pounders_subcomm.py

@@ -18,7 +18,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.chwirut1 import chwirut_eval as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.aposmm import aposmm_logic as gen_f
+
 from libensemble.tests.regression_tests.support import persis_info_2 as persis_info, aposmm_gen_out as gen_out
 from libensemble.tests.regression_tests.common import mpi_comm_excl
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams

libensemble/tests/regression_tests/test_sim_dirs.py → libensemble/tests/regression_tests/test_aposmm_sim_dirs.py

@@ -19,7 +19,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.branin.branin_obj import call_branin as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = ['nlopt', 'scipy']
 from libensemble.gen_funcs.aposmm import aposmm_logic as gen_f
+
 from libensemble.tests.regression_tests.support import (persis_info_2 as persis_info,
                                                         aposmm_gen_out as gen_out,
                                                         branin_vals_and_minima as M)

libensemble/tests/regression_tests/test_aposmm_with_gradients.py

@@ -20,7 +20,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE, libE_tcp_worker
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = ['nlopt', 'petsc']
 from libensemble.gen_funcs.aposmm import aposmm_logic as gen_f
+
 from libensemble.alloc_funcs.fast_alloc_to_aposmm import give_sim_work_first as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import (persis_info_1 as persis_info,

libensemble/tests/regression_tests/test_persistent_aposmm_dfols.py

@@ -19,6 +19,10 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.chwirut1 import chwirut_eval as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'dfols'
+
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams

libensemble/tests/regression_tests/test_persistent_aposmm_exception.py

@@ -20,7 +20,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.periodic_func import func_wrapper as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'nlopt'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, add_unique_random_streams
 

libensemble/tests/regression_tests/test_persistent_aposmm_external_localopt.py

@@ -28,7 +28,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'nlopt'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import six_hump_camel_minima as minima

libensemble/tests/regression_tests/test_persistent_aposmm_nlopt.py

@@ -21,7 +21,11 @@
 from libensemble.libE import libE
 from math import gamma, pi, sqrt
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'nlopt'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import six_hump_camel_minima as minima

libensemble/tests/regression_tests/test_persistent_aposmm_periodic.py

@@ -17,10 +17,13 @@
 import sys
 import numpy as np
 
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = ['nlopt', 'scipy']
+from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.periodic_func import func_wrapper as sim_f
-from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, add_unique_random_streams
 

libensemble/tests/regression_tests/test_persistent_aposmm_pounders.py

@@ -20,7 +20,11 @@
 from libensemble.libE import libE
 from math import gamma, pi, sqrt, ceil
 from libensemble.sim_funcs.chwirut1 import chwirut_eval as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.gen_funcs.sampling import lhs_sample
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams

libensemble/tests/regression_tests/test_persistent_aposmm_scipy.py

@@ -20,7 +20,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'scipy'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import six_hump_camel_minima as minima

libensemble/tests/regression_tests/test_persistent_aposmm_tao_blmvm.py

@@ -21,7 +21,11 @@
 from libensemble.libE import libE
 from math import gamma, pi, sqrt
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import six_hump_camel_minima as minima

libensemble/tests/regression_tests/test_persistent_aposmm_tao_nm.py

@@ -20,7 +20,11 @@
 # Import libEnsemble items for this test
 from libensemble.libE import libE
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'petsc'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, add_unique_random_streams
 

libensemble/tests/regression_tests/test_persistent_aposmm_with_grad.py

@@ -21,7 +21,11 @@
 from libensemble.libE import libE
 from math import gamma, pi, sqrt
 from libensemble.sim_funcs.six_hump_camel import six_hump_camel as sim_f, six_hump_camel_func, six_hump_camel_grad
+
+import libensemble.gen_funcs
+libensemble.gen_funcs.rc.aposmm_optimizers = 'nlopt'
 from libensemble.gen_funcs.persistent_aposmm import aposmm as gen_f
+
 from libensemble.alloc_funcs.persistent_aposmm_alloc import persistent_aposmm_alloc as alloc_f
 from libensemble.tools import parse_args, save_libE_output, add_unique_random_streams
 from libensemble.tests.regression_tests.support import six_hump_camel_minima as minima

libensemble/tests/scaling_tests/warpx/all_machine_specs.py

@@ -12,7 +12,7 @@
     'sim_app': os.environ['HOME'] + '/warpx/Bin/main2d.gnu.TPROF.MPI.OMP.ex',
     'extra_args': '',  # extra arguments passed to mpirun/mpiexec at execution
     'OMP_NUM_THREADS': '2',
-    'sim_max': 3 # Maximum number of simulations
+    'sim_max': 3  # Maximum number of simulations
 }
 
 
@@ -22,5 +22,5 @@
     # extra arguments passed to jsrun at execution
     'extra_args': '-n 1 -a 1 -g 1 -c 1 --bind=packed:1 --smpiargs="-gpu"',
     'OMP_NUM_THREADS': '1',
-    'sim_max': 400 # Maximum number of simulations
+    'sim_max': 400  # Maximum number of simulations
 }