Merge branch 'develop' into dirac_converter_msd

nexus/lib/versions.py

@@ -81,6 +81,7 @@
     #   3.7  https://www.python.org/dev/peps/pep-0537/
     #   3.8  https://www.python.org/dev/peps/pep-0569/
     #   3.9  https://www.python.org/dev/peps/pep-0596/
+    #   3.10 https://www.python.org/dev/peps/pep-0619/
     python3 = '''
         3.3.0  2012-09-29
         3.3.1  2013-04-06
@@ -107,6 +108,7 @@
         3.7.4  2019-07-08
         3.8.0  2019-10-21
         3.9.0  2020-06-08
+        3.10.0 2021-10-04
         ''',
     # numpy releases
     #   https://github.com/numpy/numpy/releases
@@ -843,6 +845,7 @@ def check(self,write=True,exit=False,full=False,n=0,pad='  '):
 spglib_available     = False
 pycifrw_available    = False
 seekpath_available   = False
+cif2cell_available   = False
 
 numpy_supported      = False
 scipy_supported      = False
@@ -852,6 +855,7 @@ def check(self,write=True,exit=False,full=False,n=0,pad='  '):
 spglib_supported     = False
 pycifrw_supported    = False
 seekpath_supported   = False
+cif2cell_supported   = False
 
 try: # versioning info is never worth failure
     versions = Versions()
@@ -864,6 +868,7 @@ def check(self,write=True,exit=False,full=False,n=0,pad='  '):
     spglib_available     = versions.available('spglib')
     pycifrw_available    = versions.available('pycifrw')
     seekpath_available   = versions.available('seekpath')
+    cif2cell_available   = versions.available('cif2cell')
 
     numpy_supported      = versions.supported('numpy')
     scipy_supported      = versions.supported('scipy')
@@ -873,6 +878,7 @@ def check(self,write=True,exit=False,full=False,n=0,pad='  '):
     spglib_supported     = versions.supported('spglib')
     pycifrw_supported    = versions.supported('pycifrw')
     seekpath_supported   = versions.supported('seekpath')
+    cif2cell_supported   = versions.supported('cif2cell')
 except:
     versions = None
 #end try

nexus/tests/unit/test_structure.py

@@ -676,7 +676,7 @@ def test_read_write():
 
 
 
-if versions.pycifrw_available:
+if versions.pycifrw_available and versions.cif2cell_available:
     def test_read_cif():
         """
         Read La2CuO4 structure from a CIF file.

src/QMCDrivers/QMCDriverNew.cpp

@@ -121,12 +121,13 @@ void QMCDriverNew::checkNumCrowdsLTNumThreads(const int num_crowds)
  * - initialize Estimators
  * - initialize Walkers
  */
-void QMCDriverNew::startup(xmlNodePtr cur, QMCDriverNew::AdjustedWalkerCounts awc)
+void QMCDriverNew::startup(xmlNodePtr cur, const QMCDriverNew::AdjustedWalkerCounts& awc)
 {
-  app_summary() << this->QMCType << " Driver running with target_walkers = " << awc.global_walkers << std::endl
-                << "                               walkers_per_rank = " << awc.walkers_per_rank << std::endl
-                << "                               num_crowds = " << awc.walkers_per_crowd.size() << std::endl
-                << "                    on rank 0, walkers_per_crowd = " << awc.walkers_per_crowd << std::endl
+  app_summary() << QMCType << " Driver running with" << std::endl
+                << "             total_walkers     = " << awc.global_walkers << std::endl
+                << "             walkers_per_rank  = " << awc.walkers_per_rank << std::endl
+                << "             num_crowds        = " << awc.walkers_per_crowd.size() << std::endl
+                << "  on rank 0, walkers_per_crowd = " << awc.walkers_per_crowd << std::endl
                 << std::endl;
 
   // set num_global_walkers explicitly and then make local walkers.

src/QMCDrivers/QMCDriverNew.h

@@ -221,7 +221,7 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
    *        And these are the arguments to the branch_engine and estimator_manager
    *        Constructors or these objects should be created elsewhere.
    */
-  void startup(xmlNodePtr cur, QMCDriverNew::AdjustedWalkerCounts awc);
+  void startup(xmlNodePtr cur, const QMCDriverNew::AdjustedWalkerCounts& awc);
 
   static void initialLogEvaluation(int crowd_id, UPtrVector<Crowd>& crowds, UPtrVector<ContextForSteps>& step_context);
 

src/Utilities/StlPrettyPrint.hpp

@@ -18,20 +18,32 @@
 namespace qmcplusplus
 {
 
+/** collapsed vector printout
+ * [3, 3, 2, 2] is printed as [3(x2), 2(x2)]
+ */
 template<typename T>
 std::ostream& operator<<(std::ostream& out, const std::vector<T>& rhs)
 {
   out << "[";
-  if (!rhs.empty())
+  auto cursor = rhs.begin();
+  while (cursor != rhs.end())
   {
-    auto last = rhs.end();
-    last--;
-    copy(rhs.begin(), last, std::ostream_iterator<T>(out, ", "));
-    out << *last;
+    // each iteration handles one unique value
+    const T ref_value = *cursor;
+    size_t count      = 1;
+    while (++cursor != rhs.end() && *cursor == ref_value)
+      count++;
+    out << ref_value;
+    // identical elements are collapsed
+    if (count > 1)
+      out << "(x" << count << ")";
+    // if not the last element, add a separator
+    if (cursor != rhs.end())
+      out << ", ";
   }
   out << "]";
   return out;
 }
 
-}
+} // namespace qmcplusplus
 #endif

src/Utilities/tests/CMakeLists.txt

@@ -28,6 +28,7 @@ add_executable(
   test_project_data.cpp
   test_rng_control.cpp
   test_output_manager.cpp
+  test_StlPrettyPrint.cpp
   test_StdRandom.cpp)
 target_link_libraries(${UTEST_EXE} catch_main qmcutil)
 

src/Utilities/tests/for_testing/test_RandomForTest.cpp

@@ -11,9 +11,6 @@
 
 #include "catch.hpp"
 #include "RandomForTest.cpp"
-#include "../StlPrettyPrint.hpp"
-#include <iostream>
-#include <string>
 
 /** \file
  */

src/Utilities/tests/test_StlPrettyPrint.cpp

@@ -0,0 +1,46 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
+//
+// File created by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
+//////////////////////////////////////////////////////////////////////////////////////
+
+#include "catch.hpp"
+#include <sstream>
+#include "StlPrettyPrint.hpp"
+
+namespace qmcplusplus
+{
+TEST_CASE("StlPrettyPrint", "[utilities]")
+{
+  std::ostringstream msg;
+  std::vector<int> vec;
+
+  msg << vec;
+  CHECK(msg.str() == "[]");
+
+  msg.str(std::string());
+  vec = {4, 4, 3, 3};
+  msg << vec;
+  CHECK(msg.str() == "[4(x2), 3(x2)]");
+
+  msg.str(std::string());
+  vec = {4, 4, 3};
+  msg << vec;
+  CHECK(msg.str() == "[4(x2), 3]");
+
+  msg.str(std::string());
+  vec = {4, 3, 3};
+  msg << vec;
+  CHECK(msg.str() == "[4, 3(x2)]");
+
+  msg.str(std::string());
+  vec = {4, 3, 2};
+  msg << vec;
+  CHECK(msg.str() == "[4, 3, 2]");
+}
+} // namespace qmcplusplus