run.cc

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#include <unistd.h>
 
#include <cstring>
 
#include "casm/app/DirectoryStructure.hh"
#include "casm/app/casm_functions.hh"
#include "casm/app/io/file/clex_io.hh"
#include "casm/clex/Configuration_impl.hh"
#include "casm/completer/Handlers.hh"
#include "casm/database/DatabaseTypes.hh"
#include "casm/database/Selection.hh"
#include "casm/system/Popen.hh"
 
namespace CASM {
 
namespace Completer {
 
RunOption::RunOption() : OptionHandlerBase("run") {}
 
void RunOption::initialize() {
  add_help_suboption();
  add_configlist_suboption();
 
  m_desc.add_options()("exec,e",
                       po::value<std::string>(&m_exec_str)
                           ->required()
                           ->value_name(ArgHandler::command()),
                       "Command to execute");
  return;
}
 
const std::string &RunOption::exec_str() const { return m_exec_str; };
 
}  // namespace Completer
 
// ///////////////////////////////////////
// 'run' function for casm
//    (add an 'if-else' statement in casm.cpp to call this)
 
int run_command(const CommandArgs &args) {
  std::string exec;
  fs::path selection;
  po::variables_map vm;
 
  Completer::RunOption run_opt;
 
  try {
    po::store(po::parse_command_line(args.argc(), args.argv(), run_opt.desc()),
              vm);  // can throw
 
    if (vm.count("help")) {
      log() << "\n";
      log() << run_opt.desc() << std::endl;
 
      return 0;
    }
 
    if (vm.count("desc")) {
      log() << "\n";
      log() << run_opt.desc() << std::endl;
      log() << "DESCRIPTION\n"
            << "    Executes the requested command for each selected "
               "configuration,\n"
            << "    with the path to the configuration as an argument.         "
               "    \n\n"
            << "    Example: casm run --exec \"vasp.relax\"\n"
            << "    - calls:\n"
            << "        'vasp.relax $ROOT/training_data/$SCELNAME/$CONFIGID'\n"
            << "      for each config selected in config_list\n\n";
 
      return 0;
    }
 
    po::notify(vm);  // throws on error, so do after help in case
    // there are any problems
 
    selection = run_opt.selection_path();
  } catch (po::error &e) {
    err_log() << "ERROR: " << e.what() << std::endl << std::endl;
    err_log() << run_opt.desc() << std::endl;
    return 1;
  } catch (std::exception &e) {
    err_log() << "ERROR: " << e.what() << ".\n       Exiting..." << std::endl;
    return 1;
  }
 
  const fs::path &root = args.root;
  if (root.empty()) {
    err_log().error("No casm project found");
    err_log() << std::endl;
    return ERR_NO_PROJ;
  }
 
  // If 'args.primclex', use that, else construct PrimClex in 'uniq_primclex'
  // Then whichever exists, store reference in 'primclex'
  std::unique_ptr<PrimClex> uniq_primclex;
  PrimClex &primclex = make_primclex_if_not(args, uniq_primclex);
 
  try {
    if (!vm.count("config") || (selection == "MASTER")) {
      selection = "MASTER";
    } else if (vm.count("config") && !fs::exists(selection)) {
      std::cerr << "ERROR: Invalid input. Option '--config' accepts one "
                   "argument (either 'MASTER' or a path to a valid "
                   "configuration selection file)."
                << std::endl
                << "       Exiting...\n";
      return 1;
    }
 
    DB::Selection<Configuration> config_select(primclex.db<Configuration>(),
                                               selection);
    for (const auto &config : config_select.selected()) {
      write_pos(config, primclex.dir());
      write_config_json(config, primclex.dir());
 
      Popen process;
 
      process.popen(run_opt.exec_str() + " " +
                    primclex.dir().configuration_dir(config.name()).string());
 
      process.print(log());
    }
  } catch (std::exception &e) {
    err_log() << "ERROR: Invalid input. Option '--config' accepts one argument "
                 "(either 'MASTER' or a path to a valid configuration "
                 "selection file)."
              << std::endl
              << "       Exiting...\n";
    return 1;
  }
 
  log() << "\n***************************\n" << std::endl;
 
  log() << std::endl;
 
  return 0;
};
 
}  // namespace CASM