Merge release to ROMFPMD

scripts/build_quartz_libROM.sh

@@ -32,6 +32,7 @@ USE_LIBROM="On"
 LIBROM_PATH=${BUILD_DIR}/libROM
 git clone https://github.com/LLNL/libROM
 cd libROM
+git checkout 321d18f4d5adfa29f0a3de9be2699fee9732f2bf
 #./scripts/compile.sh -t ./cmake/toolchains/default-toss_4_x86_64_ib-librom-dev.cmake
 ./scripts/compile.sh
 cd ${BUILD_DIR}

scripts/build_ubuntu22_openmpi.sh

@@ -25,7 +25,7 @@ cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
       -DMPIEXEC_PREFLAGS="--oversubscribe" \
       -DMGMOL_WITH_CLANG_FORMAT=ON \
       -DCMAKE_PREFIX_PATH=${HOME}/bin \
-      -DCMAKE_CXX_FLAGS="-Wall -pedantic -Wextra" \
+      -D CMAKE_CXX_FLAGS="-Wall -pedantic -Wextra -Wno-cast-function-type" \
       ..
 
 # call make install

src/Control.cc

@@ -31,23 +31,6 @@ float Control::total_spin_     = 0.;
 std::string Control::run_directory_(".");
 bool Control::with_spin_ = false;
 
-static void finishRead(std::ifstream& tfile)
-{
-    // while( tfile.get()!='\n');
-    // string str;
-    // getline(tfile,str);
-    char str[256];
-    tfile.getline(str, 256);
-
-    char cc = (char)tfile.peek();
-    while (cc == ('#') || (cc == '\n') || cc == ' ')
-    {
-        while (tfile.get() != '\n')
-            ;
-        cc = (char)tfile.peek(); // look at next character
-    }
-}
-
 Control::Control()
 {
     assert(comm_global_ != MPI_COMM_NULL);
@@ -1839,6 +1822,14 @@ int Control::checkOptions()
         return -1;
     }
 
+    if (DM_solver_ > 0 && lap_type == 0)
+    {
+        std::cerr << "DM_solver_ = " << DM_solver_ << std::endl;
+        std::cerr << "ERROR: Mehrstellen not compatible with MVP inner solvers!"
+                  << std::endl;
+        return -1;
+    }
+
     if (it_algo_type_ == 3 && lap_type == 0)
     {
         std::cerr

src/Control.h

@@ -378,6 +378,8 @@ class Control
     // 10 or larger means CG, otherwise MG V-cycles
     bool MGPoissonSolver() { return (diel_flag_ / 10 == 0); }
 
+    bool LangevinThermostat() { return (thermostat_type == 1); }
+
     //
     // data
     //

src/DistributedIonicData.cc

@@ -12,7 +12,6 @@
 #include "tools.h"
 
 #include <string.h>
-using namespace std;
 
 DistributedIonicData::DistributedIonicData(
     const std::vector<std::string>& local_names,
@@ -31,16 +30,16 @@ DistributedIonicData::DistributedIonicData(
 
 int DistributedIonicData::pack(char* cbuff, double* dbuff)
 {
-    vector<double>::iterator itf = data_.begin();
-    double* dptr                 = dbuff;
+    std::vector<double>::iterator itf = data_.begin();
+    double* dptr                      = dbuff;
 
     int idx = 0;
-    for (vector<std::string>::iterator it = ion_names_.begin();
+    for (std::vector<std::string>::iterator it = ion_names_.begin();
          it != ion_names_.end(); ++it)
     {
-        string s(*it);
+        std::string s(*it);
         FixedLengthString t;
-        strncpy(t.mystring, s.c_str(), IonData_MaxStrLength);
+        strncpy(t.mystring, s.c_str(), IonData_MaxStrLength - 1);
         memcpy(&cbuff[idx], t.mystring, IonData_MaxStrLength);
         idx += IonData_MaxStrLength;
 
@@ -58,7 +57,7 @@ void DistributedIonicData::unpack(char*& cptr, double*& dptr, const short ndata)
     for (short i = 0; i < ndata; i++)
     {
         // get name
-        string name(cptr, IonData_MaxStrLength);
+        std::string name(cptr, IonData_MaxStrLength);
         stripLeadingAndTrailingBlanks(name);
         ion_names_.push_back(name);
         cptr += IonData_MaxStrLength;