Working version but grad calculation extremely slow

Author: pabloprf

src/mitim_tools/opt_tools/BOTORCHtools.py

@@ -190,8 +190,6 @@ def __init__(
             )
 
 
-
-
         # TODO: Allow subsetting of other covar modules
         if outcome_transform is not None:
             self.outcome_transform = outcome_transform

src/mitim_tools/opt_tools/STEPtools.py

@@ -163,11 +163,6 @@ def fit_step(self, avoidPoints=None, fitWithTrainingDataIfContains=None):
             with open(self.fileOutputs, "a") as f:
                 f.write(f" (took total of {txt_time})")
 
-        embed()
-        x = torch.rand(10_000, self.train_X.shape[-1]).to(self.dfT)
-        with IOtools.speeder("/Users/pablorf/PROJECTS/project_2024_PORTALSdevelopment/speed/profiler_gp64.prof") as s:
-            self.GP["combined_model"].gpmodel.posterior(x)
-
     def _fit_multioutput_model(self):
 
         surrogateOptions = self.surrogateOptions["selectSurrogate"]('AllMITIM', self.surrogateOptions)
@@ -359,7 +354,7 @@ def defineFunctions(self, scalarized_objective):
         I create this so that, upon reading a pickle, I re-call it. Otherwise, it is very heavy to store lambdas
         """
 
-        self.evaluators = {"GP": self.GP["combined_model"]}
+        self.evaluators = {"GP": self.GP["mo_model"]}
 
         # **************************************************************************************************
         # Objective (multi-objective model -> single objective residual)
@@ -442,14 +437,6 @@ def residual(Y, X = None):
                 )
             )
 
-
-        embed()
-        x = torch.rand(64, self.train_X.shape[-1]).to(self.dfT)
-        with IOtools.speeder("/Users/pablorf/PROJECTS/project_2024_PORTALSdevelopment/speed/profiler_acq64.prof") as s:
-            self.evaluators["acq_function"](x)
-
-
-
         # **************************************************************************************************
         # Quick function to return components (I need this for ROOT too, since I need the components)
         # **************************************************************************************************

src/mitim_tools/opt_tools/SURROGATEtools.py

@@ -448,7 +448,6 @@ def perform_model_fit(self, mll):
             -mll.forward(mll.model(*mll.model.train_inputs), mll.model.train_targets)
             .detach()
         ]
-        embed()
 
         def callback(x, y, mll=mll):
             track_fval.append(y.fval)

src/mitim_tools/opt_tools/optimizers/BOTORCHoptim.py

@@ -1,5 +1,4 @@
 import torch
-import types
 import botorch
 import random
 from mitim_tools.opt_tools import OPTtools
@@ -37,6 +36,7 @@ def findOptima(fun, optimization_params = {}, writeTrajectory=False):
         "sample_around_best": True,
         "disp": 50 if read_verbose_level() == 5 else False,
         "seed": fun.seed,
+        "maxiter": 100,
     }
 
     """
@@ -64,16 +64,19 @@ def __call__(self, x, *args, **kwargs):
     seq_message = f'({"sequential" if sequential_q else "joint"}) ' if q>1 else ''
     print(f"\t\t- Optimizing using optimize_acqf: {q = } {seq_message}, {num_restarts = }, {raw_samples = }")
 
-    with IOtools.timer(name = "\n\t- Optimization", name_timer = '\t\t- Time: '):
-        x_opt, _ = botorch.optim.optimize_acqf(
-            acq_function=fun_opt,
-            bounds=fun.bounds_mod,
-            raw_samples=raw_samples,
-            q=q,
-            sequential=sequential_q,
-            num_restarts=num_restarts,
-            options=options,
-        )
+   
+    #with IOtools.timer(name = "\n\t- Optimization", name_timer = '\t\t- Time: '):
+    #with IOtools.speeder("/Users/pablorf/PROJECTS/project_2024_PORTALSdevelopment/speed/profiler_opt.prof") as s:
+    x_opt, _ = botorch.optim.optimize_acqf(
+        acq_function=fun_opt,
+        bounds=fun.bounds_mod,
+        raw_samples=raw_samples,
+        q=q,
+        sequential=sequential_q,
+        num_restarts=num_restarts,
+        options=options,
+    )
+    embed()
 
     acq_evaluated = torch.Tensor(acq_evaluated)
 

tests/PORTALS_workflow.py

@@ -16,7 +16,7 @@
     os.system(f"rm -r {folderWork.resolve()}")
 
 # Let's not consume the entire computer resources when running test... limit to 4 threads
-torch.set_num_threads(4)
+#torch.set_num_threads(4)
 
 # --------------------------------------------------------------------------------------------
 # Optimization Class