Merge pull request #244 from PDoakORNL/parallel-block

Introduce MiniqmcOptions to capture miniQMC input options

src/Drivers/CMakeLists.txt

@@ -19,6 +19,8 @@ ENDFOREACH(p ${ESTEST})
 
 endif()
 
+SUBDIRS(tests)
+
 #SET(boost_test exchange_walker)
 #FOREACH(p ${boost_test})
 #  ADD_EXECUTABLE( ${p}  ${p}.cpp)

src/Drivers/MiniQMCOptions.cpp

@@ -0,0 +1,141 @@
+////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source
+// License.  See LICENSE file in top directory for details.
+//
+// Copyright (c) 2019 QMCPACK developers.
+//
+// File developed by:
+// Peter Doak, [email protected], Oak Ridge National Lab
+//
+// File created by:
+// Peter Doak, [email protected], Oak Ridge National Lab
+////////////////////////////////////////////////////////////////////////////////
+
+#include "Drivers/MiniQMCOptions.h"
+#include "Utilities/OutputManager.h"
+
+namespace qmcplusplus
+{
+MiniQMCOptions readOptions(int argc, char** argv)
+{
+  MiniQMCOptions mq_opt;
+  using QMCT = QMCTraits;
+  int opt;
+  while (optind < argc)
+  {
+    if ((opt = getopt(argc, argv, "bhjvVa:c:C:d:g:m:n:N:r:s:t:w:x:z:")) != -1)
+    {
+      switch (opt)
+      {
+      case 'a':
+        mq_opt.splines_per_block = atoi(optarg);
+        break;
+      case 'b':
+        mq_opt.useRef = true;
+        break;
+      case 'C':
+	  mq_opt.num_crowds = atoi(optarg);
+	  break;
+      case 'c':
+        mq_opt.crowd_size = atoi(optarg);
+        break;
+      // case 'd': // Device choice
+      //   mq_opt.device_number = atoi(optarg);
+      //   break;
+      case 'g': // tiling1 tiling2 tiling3
+        sscanf(optarg, "%d %d %d", &mq_opt.na, &mq_opt.nb, &mq_opt.nc);
+        break;
+      case 'h':
+        mq_opt.print_help();
+        //should throw
+        mq_opt.valid = false;
+        return mq_opt;
+        break;
+      case 'j':
+        mq_opt.enableJ3 = true;
+        break;
+      case 'm':
+      {
+        const QMCT::RealType meshfactor = atof(optarg);
+        mq_opt.nx *= meshfactor;
+        mq_opt.ny *= meshfactor;
+        mq_opt.nz *= meshfactor;
+      }
+      break;
+      case 'n':
+        mq_opt.nsteps = atoi(optarg);
+        break;
+      case 'N':
+        mq_opt.nsubsteps = atoi(optarg);
+        break;
+      case 'r':
+        mq_opt.accept_ratio = atof(optarg);
+        break;
+      case 's':
+        mq_opt.iseed = atoi(optarg);
+        break;
+      case 't':
+        mq_opt.timer_level_name = std::string(optarg);
+        break;
+      case 'v':
+        mq_opt.verbose = true;
+        break;
+      case 'V':
+        ::print_version(true);
+        return mq_opt;
+        break;
+      case 'w':
+        mq_opt.walkers_per_rank = atoi(optarg);
+        break;
+      case 'x':
+        mq_opt.Rmax = atof(optarg);
+        break;
+      default:
+        break;
+      }
+    }
+    else // disallow non-option arguments
+    {
+      app_error() << "Non-option arguments not allowed = " << std::endl;
+      mq_opt.valid = false;
+      mq_opt.print_help();
+      return mq_opt;
+    }
+  }
+  return mq_opt;
+}
+
+void MiniQMCOptions::print_help()
+{
+  app_summary() << "usage:" << '\n';
+  app_summary() << "  miniqmc   [-bhjvV] [-g \"n0 n1 n2\"] [-m meshfactor]" << '\n';
+  app_summary() << "            [-n steps] [-N substeps] [-x rmax]" << '\n';
+  app_summary() << "            [-r AcceptanceRatio] [-s seed] [-w walkers]" << '\n';
+  app_summary() << "            [-a tile_size] [-t timer_level]" << '\n';
+  app_summary() << "options:" << '\n';
+  app_summary() << "  -a  splines per spline block       default: num of orbs" << '\n';
+  app_summary() << "  -b  use reference implementations  default: off" << '\n';
+  app_summary() << "  -g  set the 3D tiling.             default: 1 1 1" << '\n';
+  app_summary() << "  -h  print help and exit" << '\n';
+  app_summary() << "  -j  enable three body Jastrow      default: off" << '\n';
+  app_summary() << "  -m  meshfactor                     default: 1.0" << '\n';
+  app_summary() << "  -n  number of MC steps             default: 5" << '\n';
+  app_summary() << "  -N  number of MC substeps          default: 1" << '\n';
+  app_summary() << "  -c  crowd size                     default: 1\n";
+  app_summary() << "  -C  number of crowds               default: 1\n";
+  app_summary() << "  -r  set the acceptance ratio.      default: 0.5" << '\n';
+  app_summary() << "  -s  set the random seed.           default: 11" << '\n';
+  app_summary() << "  -t  timer level: coarse or fine    default: fine" << '\n';
+  app_summary() << "  -w  walkers per rank               default: 1" << '\n';
+  app_summary() << "  -v  verbose output" << '\n';
+  app_summary() << "  -V  print version information and exit" << '\n';
+  app_summary() << "  -x  set the Rmax.                  default: 1.7" << '\n';
+  //app_summary() << "  -d  device implementation.         default: CPU          " << '\n';
+  //app_summary() << "      Available devices:" << '\n';
+  // hana::for_each(devices_range, [&](auto x) {
+  // 				    std::string enum_name(hana::to<char const*>(device_names[x]));
+  // 				    app_summary() << "                         " << x << ".  " << enum_name << '\n';
+  // 				});
+}
+
+} // namespace qmcplusplus

src/Drivers/MiniQMCOptions.h

@@ -0,0 +1,94 @@
+////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source
+// License.  See LICENSE file in top directory for details.
+//
+// Copyright (c) 2019 QMCPACK developers.
+//
+// File developed by:
+// Peter Doak, [email protected], Oak Ridge National Lab
+//
+// File created by:
+// Peter Doak, [email protected], Oak Ridge National Lab
+////////////////////////////////////////////////////////////////////////////////
+
+#ifndef QMCPLUSPLUS_MINIQMC_OPTIONS_H
+#define QMCPLUSPLUS_MINIQMC_OPTIONS_H
+
+#include <getopt.h>
+#include <iostream>
+#include <cstdio>
+#include "Utilities/qmcpack_version.h"
+#include "Utilities/NewTimer.h"
+
+namespace qmcplusplus
+{
+enum MiniQMCTimers
+{
+  Timer_Total,
+  Timer_Init,
+  Timer_Diffusion,
+  Timer_ECP,
+  Timer_Value,
+  Timer_evalGrad,
+  Timer_evalVGH,
+  Timer_ratioGrad,
+  Timer_Update,
+};
+
+/** Reads and holds the options to support more flexible non 'c main()' drivers
+ *  
+ */
+class MiniQMCOptions
+{
+public:
+  TimerNameList_t<MiniQMCTimers> MiniQMCTimerNames{
+      {Timer_Total, "Total"},
+      {Timer_Init, "Initialization"},
+      {Timer_Diffusion, "Diffusion"},
+      {Timer_ECP, "Pseudopotential"},
+      {Timer_Value, "Value"},
+      {Timer_evalGrad, "Current Gradient"},
+      {Timer_evalVGH, "Spline Hessian Evaluation"},
+      {Timer_ratioGrad, "New Gradient"},
+      {Timer_Update, "Update"},
+  };
+
+  static void print_help();
+
+  using QMCT        = QMCTraits;
+  //Devices device    = Devices::CPU;
+  bool valid        = true;
+  //int device_number = 0;
+  int na            = 1;
+  int nb            = 1;
+  int nc            = 1;
+  int nsteps        = 5;
+  int iseed         = 11;
+  int nx = 37, ny = 37, nz = 37;
+  int num_crowds = 1;
+  int splines_per_block = -1;
+  int nsubsteps         = 1;
+  int nels = 0;
+  // Set cutoff for NLPP use.
+  // This makes precision an issue to select at run time.
+  QMCT::RealType Rmax          = 1.7;
+  QMCT::RealType accept_ratio  = 0.5;
+  //useRef is a particular implementation of numerous objects fix that remove this option
+  //and many branch statements
+  bool useRef                  = false;
+  bool enableJ3                = false;
+  bool enableCrowd             = false;
+  bool verbose                 = false;
+  std::string timer_level_name = "fine";
+  TimerList_t Timers;
+  int crowd_size  = 1;
+  int walkers_per_rank = 0;
+  MiniQMCOptions()                      = default;
+  MiniQMCOptions(const MiniQMCOptions&) = default;
+};
+
+MiniQMCOptions readOptions(int argc,char** argv);
+
+} // namespace qmcplusplus
+
+#endif

src/Drivers/tests/CMakeLists.txt

@@ -0,0 +1,24 @@
+#//////////////////////////////////////////////////////////////////////////////////////
+#// This file is distributed under the University of Illinois/NCSA Open Source License.
+#// See LICENSE file in top directory for details.
+#//
+#// Copyright (c) 2019 QMCPACK developers.
+#//
+#// File developed by:
+#// Peter Doak, [email protected], Oak Ridge National Lab
+#//
+#// File created by:
+#// Peter Doak, [email protected], Oak Ridge National Lab
+#////////////////////////////////////////////////////////////////////////////////
+
+SET(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${QMCPACK_UNIT_TEST_DIR})
+
+SET(SRC_DIR Drivers)
+SET(UTEST_EXE test_${SRC_DIR})
+SET(UTEST_NAME unit_test_${SRC_DIR})
+
+
+ADD_EXECUTABLE(${UTEST_EXE} ../../Utilities/catch-main.cpp ../MiniQMCOptions.cpp test_MiniQMCOptions.cpp)
+TARGET_LINK_LIBRARIES(${UTEST_EXE} qmcutil ${MPI_LIBRARY})
+
+ADD_UNIT_TEST(${UTEST_NAME} "${QMCPACK_UNIT_TEST_DIR}/${UTEST_EXE}")

src/Drivers/tests/test_MiniQMCOptions.cpp

@@ -0,0 +1,83 @@
+////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source
+// License.  See LICENSE file in top directory for details.
+//
+// Copyright (c) 2019 QMCPACK developers.
+//
+// File developed by:
+// Peter Doak, [email protected], Oak Ridge National Lab
+//
+// File created by:
+// Peter Doak, [email protected], Oak Ridge National Lab
+////////////////////////////////////////////////////////////////////////////////
+
+#include <string>
+#include <vector>
+#include "catch.hpp"
+#include "Drivers/MiniQMCOptions.h"
+
+/** @file
+ *
+ *  For now we omit testing help and version output
+ */
+
+namespace qmcplusplus
+{
+
+TEST_CASE("MiniQMCOptions Read", "[Application]") {
+    int argc = 28;
+    std::vector<std::string> opt_strs = {"dummy_progname",
+					 "-a","256",
+					 "-b",
+					 "-c","8",
+					 "-g","2 1 3",
+					 "-j",
+					 "-m","256",
+					 "-n","10",
+					 "-N","1",
+					 "-r","0.75",
+					 "-s","140",
+					 "-t","fine",
+					 "-v",
+					 "-w","200",
+					 "-C","10",
+					 "-x","1.7"
+    };
+
+    std::vector<char*> option_ptrs;
+    option_ptrs.reserve(argc + 1);
+    std::transform(begin(opt_strs), end(opt_strs),
+		   std::back_inserter(option_ptrs),
+		   [](std::string& s) { char * ptr = new char[s.length() + 1];
+		       std::strcpy(ptr, s.c_str() );
+		       return ptr;});
+    option_ptrs.push_back(nullptr);
+    MiniQMCOptions mq_opt = readOptions(argc, option_ptrs.data());
+    REQUIRE(mq_opt.valid);
+    std::for_each(begin(option_ptrs), end(option_ptrs),
+		  [](char* c) { delete[] c; });
+    REQUIRE(mq_opt.splines_per_block == 256);
+    REQUIRE(mq_opt.useRef);
+    REQUIRE(mq_opt.crowd_size == 8);
+    REQUIRE(mq_opt.num_crowds == 10);
+    REQUIRE(mq_opt.na == 2);
+    REQUIRE(mq_opt.nb == 1);
+    REQUIRE(mq_opt.nc == 3);
+    REQUIRE(mq_opt.enableJ3);
+    REQUIRE(mq_opt.nx == 256 * 37); // PD: yes this 37 is hard coded into the options
+    REQUIRE(mq_opt.ny == 256 * 37); // I carried it over from miniqmc_sync_move.cpp
+    REQUIRE(mq_opt.nz == 256 * 37);
+    REQUIRE(mq_opt.nsteps == 10);
+    REQUIRE(mq_opt.nsubsteps == 1);
+    REQUIRE(mq_opt.accept_ratio == 0.75);
+    REQUIRE(mq_opt.iseed == 140);
+    REQUIRE(mq_opt.timer_level_name == "fine");
+    REQUIRE(mq_opt.verbose);
+    REQUIRE(mq_opt.walkers_per_rank == 200);
+    REQUIRE(mq_opt.Rmax == 1.7);
+
+
+}
+
+}
+