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Fix: merge issues

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hans 2024-06-05 16:43:33 +02:00
parent 92339342dc
commit 1f91e4c196
3 changed files with 13 additions and 15 deletions
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4
R_lib/ai_surrogate_model.R
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@ -5,8 +5,8 @@
## in the variable "ai_surrogate_input_script". See the barite_200.R file as an ## in the variable "ai_surrogate_input_script". See the barite_200.R file as an
## example and the general README for more information. ## example and the general README for more information.
## library(keras3) require(keras3)
## library(tensorflow) require(tensorflow)
initiate_model <- function() { initiate_model <- function() {
hidden_layers <- c(48, 96, 24) hidden_layers <- c(48, 96, 24)

6
src/Init/ChemistryInit.cpp
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@ -40,14 +40,16 @@ void InitialList::initChemistry(const Rcpp::List &chem) {
std::ifstream file(ai_surrogate_input_script_path); std::ifstream file(ai_surrogate_input_script_path);
if (!file.is_open()) { if (!file.is_open()) {
// print error message and return // print error message and return
Rcpp::Rcerr << "AI surroghate input script was not found at: " << ai_surrogate_input_script_path << std::endl; Rcpp::Rcerr << "AI surrogate input script was not found at: " << ai_surrogate_input_script_path << std::endl;
} }
std::stringstream buffer; std::stringstream buffer;
buffer << file.rdbuf(); buffer << file.rdbuf();
std::string fileContent = buffer.str(); std::string fileContent = buffer.str();
file.close(); file.close();
// Get base path
ai_surrogate_input_script_path = ai_surrogate_input_script_path.substr(0, ai_surrogate_input_script_path.find_last_of('/') + 1);
// Add the filepath as a global variable in R to enable relative filepaths in the R script // Add the filepath as a global variable in R to enable relative filepaths in the R script
fileContent += "\nai_surrogate_base_path <- \"" + ai_surrogate_input_script_path + "\""; fileContent += "\nai_surrogate_base_path <- \"" + ai_surrogate_input_script_path + "\"";

18
src/poet.cpp
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@ -463,7 +463,6 @@ int main(int argc, char *argv[]) {
*global_rt_setup = *global_rt_setup =
master_init_R.value()(*global_rt_setup, run_params.out_dir, master_init_R.value()(*global_rt_setup, run_params.out_dir,
init_list.getInitialGrid().asSEXP()); init_list.getInitialGrid().asSEXP());
// MDL: store all parameters // MDL: store all parameters
// MSG("Calling R Function to store calling parameters"); // MSG("Calling R Function to store calling parameters");
// R.parseEvalQ("StoreSetup(setup=mysetup)"); // R.parseEvalQ("StoreSetup(setup=mysetup)");
@ -476,17 +475,14 @@ int main(int argc, char *argv[]) {
const std::string ai_surrogate_input_script = init_list.getChemistryInit().ai_surrogate_input_script; const std::string ai_surrogate_input_script = init_list.getChemistryInit().ai_surrogate_input_script;
if (!ai_surrogate_input_script_path.empty()) { MSG("AI: sourcing user-provided script");
R["ai_surrogate_base_path"] = ai_surrogate_input_script_path.substr(0, ai_surrogate_input_script_path.find_last_of('/') + 1); R.parseEvalQ(ai_surrogate_input_script);
MSG("AI: sourcing user-provided script"); MSG("AI: initialize AI model");
R.parseEvalQ("source('" + ai_surrogate_input_script_path + "')"); R.parseEval("model <- initiate_model()");
}
MSG("AI: initialize AI model");
R.parseEval("model <- initiate_model()");
R.parseEval("gpu_info()"); R.parseEval("gpu_info()");
} }
MSG("Init done on process with rank " + std::to_string(MY_RANK)); MSG("Init done on process with rank " + std::to_string(MY_RANK));
// MPI_Barrier(MPI_COMM_WORLD); // MPI_Barrier(MPI_COMM_WORLD);