From 55e7e718cacf8bd17e2a8f306558a0a6a35eb1bf Mon Sep 17 00:00:00 2001
From: Marcin Kirsz <mkirsz@ed.ac.uk>
Date: Fri, 4 Oct 2024 15:16:17 +0100
Subject: [PATCH] Better handling of -u flag with MPI build
---
bin/tadah_cli.cpp | 19 ++++++++++---------
1 file changed, 10 insertions(+), 9 deletions(-)
diff --git a/bin/tadah_cli.cpp b/bin/tadah_cli.cpp
index 8441e1b..67f57aa 100644
--- a/bin/tadah_cli.cpp
+++ b/bin/tadah_cli.cpp
@@ -33,6 +33,14 @@ void TadahCLI::subcommand_train() {
std::cout << "Minimum number of cpus for an mpi version is 2" << std::endl;
return;
}
+ if (train->count("--uncertainty")) {
+ if (rank==0) {
+ std::cout << "-----------------------------------------------------" << std::endl;
+ std::cout << "The --uncertainty flag is not supported by MPI build." << std::endl;
+ std::cout << "-----------------------------------------------" << std::endl;
+ }
+ return;
+ }
#endif
CLI::Timer timer_tot {"Training", CLI::Timer::Big};
@@ -326,21 +334,16 @@ void TadahCLI::subcommand_train() {
std::ofstream outfile;
outfile.open ("pot.tadah");
outfile << param_file << std::endl;;
- // TODO What about uncertainty when MPI is enabled?
+#ifndef TADAH_BUILD_MPI
if(train->count("--uncertainty")) {
-#ifdef TADAH_BUILD_MPI
- throw std::runtime_error("--uncertainty flag is not supported by Tadah! MPI build");
-#else
t_type weights = model->get_weights();
t_type unc = model->get_weights_uncertainty();
Output(param_file,false).print_train_unc(weights, unc);
-#endif
}
+#endif
-
if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
- //
}
}
@@ -397,8 +400,6 @@ void TadahCLI::subcommand_predict() {
DescriptorsCalc<> dc(pot_config,*DCS.d2b,*DCS.d3b,*DCS.dmb,
*DCS.c2b,*DCS.c3b,*DCS.cmb);
-
-
if (is_verbose()) std::cout << "Prediction start..." << std::flush;
DM_Function_Base *fb = CONFIG::factory<DM_Function_Base,Config&>(
pot_config.get<std::string>("MODEL",1),pot_config);
--
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