From 0c49afc693b616a8d1797d0ba1fe7da51e16ffdb Mon Sep 17 00:00:00 2001
From: mkirsz <marcin.kirsz@ed.ac.uk>
Date: Wed, 10 Apr 2024 11:02:03 +0100
Subject: [PATCH] Example HPO compile and run basic optimisation without
LAMMPS. With LAMMPS throws error.
---
CMakeLists.txt | 4 ++--
examples/ex_hpo_1/ex_hpo_1.cpp | 19 ++++++++++---------
2 files changed, 12 insertions(+), 11 deletions(-)
diff --git a/CMakeLists.txt b/CMakeLists.txt
index e010ebb..6e448bd 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -162,12 +162,12 @@ add_library(tadah
$<TARGET_OBJECTS:tadah.mlip.obj>
$<TARGET_OBJECTS:config::rc>
)
-target_link_libraries (tadah PUBLIC config::rc)
+target_link_libraries(tadah PUBLIC config::rc)
+target_link_libraries(tadah PUBLIC tadah.hpo)
add_executable (ta-dah bin/tadah.cpp)
target_link_libraries(ta-dah PRIVATE tadah)
-target_link_libraries(ta-dah PRIVATE tadah.hpo)
#########################################################################
if(TADAH_MARCH_NATIVE)
diff --git a/examples/ex_hpo_1/ex_hpo_1.cpp b/examples/ex_hpo_1/ex_hpo_1.cpp
index 7506b62..ead667b 100644
--- a/examples/ex_hpo_1/ex_hpo_1.cpp
+++ b/examples/ex_hpo_1/ex_hpo_1.cpp
@@ -1,13 +1,11 @@
#include <iostream>
-#include <tadah/HPO/hyper_param_opti.h>
#include <tadah/HPO/hpo_targets.h>
-#include <tadah/HPO/lammps_scores.h>
-#include <tadah/config.h>
+#include <tadah/HPO/hyper_param_opti.h>
+#include <tadah/HPO/glf.h>
+#include <tadah/HPO/runners.h>
+#include <tadah/CORE/config/config.h>
#include <dlib/global_optimization/find_max_global.h>
-using T = dlib::matrix<double,0,1>;
-using LS = LammpsScores;
-
/** @file ex_hpo_1.cpp
* This example shows how to optimise hyperparameters (HP)
* of the model with an external minimiser. The model will be optimised
@@ -91,11 +89,15 @@ using LS = LammpsScores;
* https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.134101
*/
int main() {
+
Config config("config.train");
- HPOTargets trg("targets");
+using R = LammpsRunner;
+using D = GLF;
+using T = dlib::matrix<double,0,1>;
- HyperParamOpti<T, LS> hpo(config,trg);
+ HPOTargets trg("targets");
+ HyperParamOpti<T, D, R> hpo(config,trg);
const T lowbound = dlib::mat(trg.configmin);
const T highbound = dlib::mat(trg.configmax);
@@ -107,6 +109,5 @@ int main() {
);
std::cout << result1.x << std::endl;
std::cout << result1.y << std::endl;
-
return 0;
}
--
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