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Merge branch 'develop' into collected-small-fixes

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This commit is contained in:
Axel Kohlmeyer
2023-11-10 10:57:08 -05:00
parent 3d3b07f0d4 23ae4a34b3
commit beea2a6ee1
28 changed files with 427 additions and 380 deletions
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26
src/lammps.cpp
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@ -109,6 +109,15 @@ using namespace LAMMPS_NS;
* The specifics of setting up and running a simulation are handled by the
* individual component class instances. */
/** Create a LAMMPS simulation instance
*
* \param args list of arguments
* \param communicator MPI communicator used by this LAMMPS instance
*/
LAMMPS::LAMMPS(argv & args, MPI_Comm communicator) :
LAMMPS(args.size(), argv_pointers(args).data(), communicator) {
}
/** Create a LAMMPS simulation instance
*
* The LAMMPS constructor starts up a simulation by allocating all
@ -212,7 +221,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
suffix = suffix2 = nullptr;
suffix_enable = 0;
pair_only_flag = 0;
if (arg) exename = arg[0];
if (arg) exename = utils::strdup(arg[0]);
else exename = nullptr;
packargs = nullptr;
num_package = 0;
@ -802,6 +811,7 @@ LAMMPS::~LAMMPS() noexcept(false)
delete memory;
delete pkg_lists;
delete[] exename;
}
/* ----------------------------------------------------------------------
@ -1468,3 +1478,17 @@ void LAMMPS::print_config(FILE *fp)
}
fputs("\n\n",fp);
}
/** Create vector of argv string pointers including terminating nullptr element
*
* \param args list of arguments
*/
std::vector<char*> LAMMPS::argv_pointers(argv & args){
std::vector<char*> r;
r.reserve(args.size()+1);
for(auto & a : args) {
r.push_back((char*)a.data());
}
r.push_back(nullptr);
return r;
}