From 32d9fc0d544cc28d9fbe604d2ed01365196f8aa0 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Thu, 6 Mar 2025 11:32:05 +0000
Subject: [PATCH] Integration of --sources into sreader and preditct
---
include/tadah/mlip/structure.h | 20 ++++++++++++++------
src/nn_finder.cpp | 6 +++---
2 files changed, 17 insertions(+), 9 deletions(-)
diff --git a/include/tadah/mlip/structure.h b/include/tadah/mlip/structure.h
index 9ab8d6a..9481314 100644
--- a/include/tadah/mlip/structure.h
+++ b/include/tadah/mlip/structure.h
@@ -235,15 +235,23 @@ struct Structure {
{
os << "Structure : " << std::left << st.label << std::endl;
os << "Weights : " << std::left
- << "E: "<< st.eweight
+ << "E: " << st.eweight
<< " | F: " << std::left << st.fweight
<< " | S: " << std::left << st.sweight << std::endl;
- os << "# atoms : " << std::left << st.atoms.size() << std::endl;
+ os << "Atoms : " << std::left << st.atoms.size() << " | ";
+ for (const auto &el: st.get_unique_elements()) { os << " " << el.symbol << std::left; }
+ os << std::endl;
os << "Energy :" << std::right << std::setw(w)
- << std::setprecision(p) << std::fixed << st.energy << std::endl;
+ << std::setprecision(p) << std::fixed << st.energy << " "
+ << "Temp :" << std::right << std::setw(w)
+ << std::setprecision(p) << std::fixed << st.get_temperature() << std::endl;
+ os << "Volume :" << std::right << std::setw(w)
+ << std::setprecision(p) << std::fixed << st.get_volume() << " "
+ << "Density:" << std::right << std::setw(w)
+ << std::setprecision(p) << std::fixed << st.get_density() << std::endl;
os << "Cell :" << std::endl;
for (int i=0; i<3; ++i) {
- os << std::right << std::fixed << std::setw(w+10)
+ os << std::right << std::fixed << std::setw(w+12)
<< std::setprecision(p) << st.cell(i,0);
os << std::right << std::fixed << std::setw(w)
<< std::setprecision(p) << st.cell(i,1);
@@ -253,7 +261,7 @@ struct Structure {
}
os << "Stress :" << std::endl;
for (int i=0; i<3; ++i) {
- os << std::right << std::fixed << std::setw(w+10)
+ os << std::right << std::fixed << std::setw(w+12)
<< std::setprecision(p) << st.stress(i,0);
os << std::right << std::fixed << std::setw(w)
<< std::setprecision(p) << st.stress(i,1);
@@ -309,7 +317,7 @@ struct Structure {
std::set<Element> get_unique_elements() const;
private:
- const static size_t w=15; // controls output width
+ const static size_t w=13; // controls output width
const static size_t p=6; // controls output precision
diff --git a/src/nn_finder.cpp b/src/nn_finder.cpp
index 651077f..0c85f81 100644
--- a/src/nn_finder.cpp
+++ b/src/nn_finder.cpp
@@ -271,15 +271,15 @@ void NNFinder::calc(Structure &st)
// Parallel loop over structure database
void NNFinder::calc(StructureDB &stdb)
{
- auto t0 = std::chrono::steady_clock::now();
+ // auto t0 = std::chrono::steady_clock::now();
#ifdef _OPENMP
#pragma omp parallel for
#endif
for(size_t i = 0; i < stdb.size(); i++){
calc(stdb(i));
}
- auto t1 = std::chrono::steady_clock::now();
- double seconds = std::chrono::duration<double>(t1 - t0).count();
+ // auto t1 = std::chrono::steady_clock::now();
+ // double seconds = std::chrono::duration<double>(t1 - t0).count();
// std::cout << "calc(StructureDB &stdb) for-loop took "
// << seconds << " seconds\n";
}
--
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