Docs: Description of Buid flag

README.md

@@ -98,7 +98,11 @@ following available options:
   slowed down significantly. Defaults to _OFF_.
 - **POET_PREPROCESS_BENCHS**=*boolean* - enables the preprocessing of
   predefined models/benchmarks. Defaults to *ON*.
-  
+- **USE_AI_SURROGATE**=*boolean* - includes the functions of the AI
+  surrogate model. This relies on the presence of a Python environment
+  where Keras is installed.
+
+
 ### Example: Build from scratch
 
 Assuming that only the C/C++ compiler, MPI libraries, R runtime
@@ -318,7 +322,7 @@ precision is supported on that platform (e.g., nanoseconds).
 The AI surrogate can be activated for any benchmark and is by default
 initiated as a sequential keras model with three hidden layer of depth
 48, 96, 24 with relu activation and adam optimizer. All functions in
-`ai_surrogate_model.R` can be overridden by adding custom definitions
+`ai_surrogate_model_functions.R` can be overridden by adding custom definitions
 via an R file in the input script. This is done by adding the path to
 this file in the input script. Simply add the path as an element
 called `ai_surrogate_input_script` to the `chemistry_setup` list.

src/CMakeLists.txt

@@ -119,6 +119,7 @@ target_compile_definitions(POETLib PUBLIC STRICT_R_HEADERS OMPI_SKIP_MPICXX)
 
 file(READ "${PROJECT_SOURCE_DIR}/R_lib/kin_r_library.R" R_KIN_LIB )
 file(READ "${PROJECT_SOURCE_DIR}/R_lib/init_r_lib.R" R_INIT_LIB)
+file(READ "${PROJECT_SOURCE_DIR}/R_lib/ai_surrogate_model_functions.R" R_AI_SURROGATE_LIB)
 
 configure_file(poet.hpp.in poet.hpp @ONLY)
 

src/poet.cpp

@@ -583,6 +583,8 @@ int main(int argc, char *argv[]) {
       chemistry.masterSetField(init_list.getInitialGrid());
 
       if (run_params.use_ai_surrogate) {
+        // Load default function implementations 
+        R.parseEvalQ(ai_surrogate_r_library);
         /* Use dht species for model input and output */
         R["ai_surrogate_species"] =
             init_list.getChemistryInit().dht_species.getNames();

src/poet.hpp.in

@@ -36,6 +36,8 @@ static const char *poet_version = "@POET_VERSION@";
 // using the Raw string literal to avoid escaping the quotes
 static const inline std::string kin_r_library = R"(@R_KIN_LIB@)";
 static const inline std::string init_r_library = R"(@R_INIT_LIB@)";
+static const inline std::string ai_surrogate_r_library =
+    R"(@R_AI_SURROGATE_LIB@)";
 static const inline std::string r_runtime_parameters = "mysetup";
 
 struct RuntimeParameters {