start v6.5.4

CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.12)
 
-project(SIRIUS VERSION 6.5.3)
+project(SIRIUS VERSION 6.5.4)
 
 # set language and standard
 enable_language(CXX Fortran)

doc/doxygen.cfg

@@ -38,7 +38,7 @@ PROJECT_NAME           = "SIRIUS"
 # could be handy for archiving the generated documentation or if some version
 # control system is used.
 
-PROJECT_NUMBER         = "6.5.1"
+PROJECT_NUMBER         = "6.5.3"
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer a

src/simulation_context.cpp

@@ -1242,7 +1242,8 @@ void Simulation_context::generate_phase_factors(int iat__, mdarray<double_comple
 
 void Simulation_context::print_memory_usage(const char *file__, int line__)
 {
-    if (comm().rank() == 0 && control().print_memory_usage_ && control().verbosity_ >= 1) {
+    auto pmu = utils::get_env<int>("SIRIUS_PRINT_MEMORY_USAGE");
+    if (comm().rank() == 0 && ((control().print_memory_usage_ && control().verbosity_ >= 1) || (pmu && *pmu))) {
         sirius::print_memory_usage(file__, line__);
 
         std::vector<std::string> labels = {"host"};

src/sirius.hpp

@@ -178,9 +178,20 @@ inline void finalize(bool call_mpi_fin__ = true, bool reset_device__ = true, boo
 
 /** \mainpage Welcome to SIRIUS
 
-SIRIUS is a domain-specific library for electronic structure calculations. It supports full-potential linearized
-augmented plane wave (FP-LAPW) and pseudopotential plane wave (PP-PW) methods with ultrasoft, norm-conserving and PAW
-flavors of pseudopotential and is designed to work with codes such as Exciting, Elk and Quantum ESPRESSO.
+  SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane
+  wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for
+  GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO.
+  SIRIUS is written in C++11 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a
+  collection of classes that abstract away the different building blocks of DFT self-consistency cycle.
+
+  For a quick start please refer to the main development page at
+  <a href="https://github.com/electronic-structure/SIRIUS">GitHub</a>.
+
+  The generated Fortran API is described here: generated.f90
+
+  The frequent variable names are listed on the page \ref stdvarname.
+
+  We use the following \ref coding.
 
 */
 

src/utils/env.hpp

@@ -37,23 +37,18 @@ namespace utils {
 template <typename T>
 inline T const* get_env(std::string const& name__)
 {
-    static std::map<std::string, std::pair<bool, T>> map_name;
+    static std::map<std::string, T*> map_name;
     if (map_name.count(name__) == 0) {
         /* first time the function is called */
         const char* raw_str = std::getenv(name__.c_str());
         if (raw_str == NULL) {
-            map_name[name__] = std::make_pair(false, T());
+            map_name[name__] = nullptr;
         } else {
-            T var;
-            std::istringstream(std::string(raw_str)) >> var;
-            map_name[name__] = std::make_pair(true, var);
+            map_name[name__] = new T;
+            std::istringstream(std::string(raw_str)) >> (*map_name[name__]);
         }
     }
-    if (map_name[name__].first == false) {
-        return nullptr;
-    } else {
-        return &map_name[name__].second;
-    }
+    return map_name[name__];
 }
 
 } // namespace utils