From 20367b3280f585990a22cae3259af081822ce095 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Mon, 17 Mar 2025 10:30:51 +0000
Subject: [PATCH] WiP
---
src/predict_engine.cpp | 75 ++++++++++++++++++++++++++++++++++++++++--
1 file changed, 73 insertions(+), 2 deletions(-)
diff --git a/src/predict_engine.cpp b/src/predict_engine.cpp
index a6480f9..a067e0a 100644
--- a/src/predict_engine.cpp
+++ b/src/predict_engine.cpp
@@ -7,8 +7,79 @@ namespace tadah {
namespace mlip {
namespace engines {
-int PredictEngine::predict(const tadah::core::Config &pot_config, const tadah::mlip::StructureDB &stdb) {
- std::cout << "PredictEngine: Performing prediction (stub implementation)." << std::endl;
+int PredictEngine::predict(const tadah::core::Config &pot_config, const StructureDB &stdb) {
+ if (rank!=0) return EXIT_SUCCESS;
+
+ tadah::core::Config pot_config(pot_file);
+
+
+ DC_Selector DCS(pot_config);
+
+
+ if (is_verbose()) std::cout << "Finding nearest neighbours within: " <<
+ pot_config.get<double>("RCUTMAX") << " cutoff distance..." << std::flush;
+ NNFinder nnf(pot_config);
+ nnf.calc(stdb);
+ if (is_verbose()) std::cout << "Done!" << std::endl;
+
+ DescriptorsCalc<> dc(pot_config,*DCS.d2b,*DCS.d3b,*DCS.dmb,
+ *DCS.c2b,*DCS.c3b,*DCS.cmb);
+
+ if (is_verbose()) std::cout << "Prediction..." << std::flush;
+ DM_Function_Base *fb = tadah::core::factory<DM_Function_Base,Config&>(
+ pot_config.get<std::string>("MODEL",1),pot_config);
+ M_Tadah_Base *modelp = tadah::core::factory<M_Tadah_Base,DM_Function_Base&,Config&>(
+ pot_config.get<std::string>("MODEL",0),*fb,pot_config);
+
+ StructureDB stpred;
+ aed_type predicted_error;
+ if (predict->count("--error")) {
+ stpred = modelp->predict(pot_config,stdb,dc,predicted_error);
+ }
+ else {
+ stpred = modelp->predict(pot_config,stdb,dc);
+ }
+
+ if (is_verbose()) std::cout << "Done!" << std::endl;
+
+ if (is_verbose()) std::cout << "Dumping output..." << std::flush;
+
+ Output output(pot_config,predict->count("--error"));
+
+ if (predict->count("--numeric"))
+ output.set_numeric(outprec);
+
+ output.print_predict_all(stdb,stpred,predicted_error);
+
+ if (is_verbose()) std::cout << "Done!" << std::endl;
+ if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
+
+ if(predict->count("--analytics")) {
+ Analytics a(stdb,stpred);
+
+ std::cout << "Energy MAE (meV/atom): " << 1000*a.calc_e_mae() << std::endl;
+ std::cout << "Energy RMSE (meV/atom): " << 1000*a.calc_e_rmse() << std::endl;
+ std::cout << "Energy R^2: " << a.calc_e_r_sq() << std::endl;
+
+ if (predict->count("--Force")) {
+ std::cout << "Force MAE (eV/A): "<< a.calc_f_mae() << std::endl;
+ std::cout << "Force RMSE (eV/A): "<< a.calc_f_rmse() << std::endl;
+ std::cout << "Force R^2: " << a.calc_f_r_sq() << std::endl;
+ }
+
+ if (predict->count("--Stress")) {
+ std::cout << "Stress MAE (eV/A^3): "<< a.calc_s_mae() << std::endl;
+ std::cout << "Stress RMSE (eV/A^3): "<< a.calc_s_rmse() << std::endl;
+ std::cout << "Stress R^2: " << a.calc_s_r_sq() << std::endl;
+ }
+ }
+
+ if(modelp)
+ delete modelp;
+ if(fb)
+ delete fb;
+
+ return 0;
return EXIT_SUCCESS;
}
--
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