35 out <<
"Runs job-based heavy-duty calculators\n";
61 namespace propt = boost::program_options;
63 " number of openmp threads to create in each thread");
65 propt::value<std::string>()->default_value(
""),
66 " restart pattern: 'host(pc1:234) stat(FAILED)'");
68 " assigns jobs in blocks of this size");
70 propt::value<std::string>()->default_value(
"run"),
71 " task(s) to perform: write, run, read");
73 " maximum number of jobs to process (-1 = inf)");
77 std::string jobstr =
OptionsMap()[
"jobs"].as<std::string>();
79 run_ = (jobstr ==
"run");
88 std::cout <<
"... " <<
calc_->Identify() << std::endl;
95 std::cout << std::endl;
99 std::cout <<
"... " <<
calc_->Identify() <<
" " << std::flush;
101 calc_->WriteJobFile(top);
103 calc_->EvaluateFrame(top);
105 calc_->ReadJobFile(top);
107 std::cout << std::endl;
111int main(
int argc,
char** argv) {
114 return xtprun.
Exec(argc, argv);
xtp::ProgObserver< std::vector< xtp::Job > > progObs_
void AddCommandLineOpt() final
bool EvaluateFrame(votca::xtp::Topology &top) final
std::vector< std::string > CalculatorNames() const
std::string ProgramName() final
program name
std::string CalculatorType() const
std::unique_ptr< xtp::JobCalculator > calc_
void CheckOptions() final
void CreateCalculator(const std::string &name)
void HelpText(std::ostream &out) final
help text of application without version information
bool savetoStateFile() const final
Container for segments and box and atoms.
votca::tools::Property options_
Charge transport classes.
base class for all analysis tools
int main(int argc, char **argv)