Fix ornl CI tests

sulfur: Add missing SPOSet header in NiO tests
nitrogen: Add missing memory header for std::unique_ptr

src/Particle/WalkerConfigurationsT.h

@@ -26,6 +26,8 @@
 #include "Particle/Walker.h"
 #include "Utilities/IteratorUtility.h"
 
+#include <memory>
+
 namespace qmcplusplus
 {
 /** Monte Carlo Data of an ensemble
@@ -37,222 +39,159 @@ namespace qmcplusplus
  * - Variance   variance
  * - LivingFraction fraction of walkers alive each step.
  */
-template <typename T>
+template<typename T>
 struct MCDataType
 {
-    T NumSamples;
-    T RNSamples;
-    T Weight;
-    T Energy;
-    T AlternateEnergy;
-    T Variance;
-    T R2Accepted;
-    T R2Proposed;
-    T LivingFraction;
+  T NumSamples;
+  T RNSamples;
+  T Weight;
+  T Energy;
+  T AlternateEnergy;
+  T Variance;
+  T R2Accepted;
+  T R2Proposed;
+  T LivingFraction;
 };
 
 /** A set of light weight walkers that are carried between driver sections and
  * restart
  */
-template <typename T>
+template<typename T>
 class WalkerConfigurationsT
 {
 public:
-    /// walker type
-    using Walker_t = Walker<ParticleSetTraits<T>, LatticeParticleTraits<T>>;
-    using RealType = typename Walker_t::RealType;
-    using FullPrecRealType = typename ParticleSetTraits<T>::FullPrecRealType;
-    /// container type of Walkers
-    using walker_list__t = std::vector<std::unique_ptr<Walker_t>>;
-    /// FIX: a type alias of iterator for an object should not be for just one
-    /// of many objects it holds.
-    using iterator = typename walker_list__t::iterator;
-    /// const_iterator of Walker container
-    using const_iterator = typename walker_list__t::const_iterator;
-
-    MCDataType<FullPrecRealType> EnsembleProperty;
-
-    WalkerConfigurationsT();
-    ~WalkerConfigurationsT();
-    WalkerConfigurationsT(const WalkerConfigurationsT&) = delete;
-    WalkerConfigurationsT&
-    operator=(const WalkerConfigurationsT&) = delete;
-    WalkerConfigurationsT(WalkerConfigurationsT&&) = default;
-    WalkerConfigurationsT&
-    operator=(WalkerConfigurationsT&&) = default;
-
-    /** create numWalkers Walkers
+  /// walker type
+  using Walker_t         = Walker<ParticleSetTraits<T>, LatticeParticleTraits<T>>;
+  using RealType         = typename Walker_t::RealType;
+  using FullPrecRealType = typename ParticleSetTraits<T>::FullPrecRealType;
+  /// container type of Walkers
+  using walker_list__t = std::vector<std::unique_ptr<Walker_t>>;
+  /// FIX: a type alias of iterator for an object should not be for just one
+  /// of many objects it holds.
+  using iterator = typename walker_list__t::iterator;
+  /// const_iterator of Walker container
+  using const_iterator = typename walker_list__t::const_iterator;
+
+  MCDataType<FullPrecRealType> EnsembleProperty;
+
+  WalkerConfigurationsT();
+  ~WalkerConfigurationsT();
+  WalkerConfigurationsT(const WalkerConfigurationsT&)            = delete;
+  WalkerConfigurationsT& operator=(const WalkerConfigurationsT&) = delete;
+  WalkerConfigurationsT(WalkerConfigurationsT&&)                 = default;
+  WalkerConfigurationsT& operator=(WalkerConfigurationsT&&)      = default;
+
+  /** create numWalkers Walkers
      *
      * Append Walkers to walker_list_.
      */
-    void
-    createWalkers(int numWalkers, size_t numPtcls);
-    /** create walkers
+  void createWalkers(int numWalkers, size_t numPtcls);
+  /** create walkers
      * @param first walker iterator
      * @param last walker iterator
      */
-    void
-    createWalkers(iterator first, iterator last);
-    /** copy walkers
+  void createWalkers(iterator first, iterator last);
+  /** copy walkers
      * @param first input walker iterator
      * @param last input walker iterator
      * @param start first target iterator
      *
      * No memory allocation is allowed.
      */
-    void
-    copyWalkers(iterator first, iterator last, iterator start);
+  void copyWalkers(iterator first, iterator last, iterator start);
 
-    /** destroy Walkers from itstart to itend
+  /** destroy Walkers from itstart to itend
      *@param first starting iterator of the walkers
      *@param last ending iterator of the walkers
      */
-    iterator
-    destroyWalkers(iterator first, iterator last);
+  iterator destroyWalkers(iterator first, iterator last);
 
-    /** destroy Walkers
+  /** destroy Walkers
      *@param nw number of walkers to be destroyed
      */
-    void
-    destroyWalkers(int nw);
+  void destroyWalkers(int nw);
 
-    /// clean up the walker list and make a new list
-    void
-    resize(int numWalkers, size_t numPtcls);
+  /// clean up the walker list and make a new list
+  void resize(int numWalkers, size_t numPtcls);
 
-    /// return the number of active walkers
-    inline size_t
-    getActiveWalkers() const
-    {
-        return walker_list_.size();
-    }
-    /// return the total number of active walkers among a MPI group
-    inline size_t
-    getGlobalNumWalkers() const
-    {
-        return walker_offsets_.empty() ? 0 : walker_offsets_.back();
-    }
-    /// return the total number of active walkers among a MPI group
+  /// return the number of active walkers
+  inline size_t getActiveWalkers() const { return walker_list_.size(); }
+  /// return the total number of active walkers among a MPI group
+  inline size_t getGlobalNumWalkers() const { return walker_offsets_.empty() ? 0 : walker_offsets_.back(); }
+  /// return the total number of active walkers among a MPI group
 
-    inline void
-    setWalkerOffsets(const std::vector<int>& o)
-    {
-        walker_offsets_ = o;
-    }
-    inline const std::vector<int>&
-    getWalkerOffsets() const
-    {
-        return walker_offsets_;
-    }
+  inline void setWalkerOffsets(const std::vector<int>& o) { walker_offsets_ = o; }
+  inline const std::vector<int>& getWalkerOffsets() const { return walker_offsets_; }
 
-    /// return the first iterator
-    inline iterator
-    begin()
-    {
-        return walker_list_.begin();
-    }
-    /// return the last iterator, [begin(), end())
-    inline iterator
-    end()
-    {
-        return walker_list_.end();
-    }
+  /// return the first iterator
+  inline iterator begin() { return walker_list_.begin(); }
+  /// return the last iterator, [begin(), end())
+  inline iterator end() { return walker_list_.end(); }
 
-    /// return the first const_iterator
-    inline const_iterator
-    begin() const
-    {
-        return walker_list_.begin();
-    }
+  /// return the first const_iterator
+  inline const_iterator begin() const { return walker_list_.begin(); }
 
-    /// return the last const_iterator  [begin(), end())
-    inline const_iterator
-    end() const
-    {
-        return walker_list_.end();
-    }
-    /**@}*/
+  /// return the last const_iterator  [begin(), end())
+  inline const_iterator end() const { return walker_list_.end(); }
+  /**@}*/
 
-    /** clear the walker_list_ without destroying them
+  /** clear the walker_list_ without destroying them
      *
      * Provide std::vector::clear interface
      */
-    inline void
-    clear()
-    {
-        walker_list_.clear();
-    }
+  inline void clear() { walker_list_.clear(); }
 
-    /** insert elements
+  /** insert elements
      * @param it locator where the inserting begins
      * @param first starting iterator
      * @param last ending iterator
      *
      * Provide std::vector::insert interface
      */
-    template <class INPUT_ITER>
-    inline void
-    insert(iterator it, INPUT_ITER first, INPUT_ITER last)
-    {
-        walker_list_.insert(it, first, last);
-    }
+  template<class INPUT_ITER>
+  inline void insert(iterator it, INPUT_ITER first, INPUT_ITER last)
+  {
+    walker_list_.insert(it, first, last);
+  }
 
-    /** add Walker_t* at the end
+  /** add Walker_t* at the end
      * @param awalker pointer to a walker
      *
      * Provide std::vector::push_back interface
      */
-    inline void
-    push_back(std::unique_ptr<Walker_t> awalker)
-    {
-        walker_list_.push_back(std::move(awalker));
-    }
+  inline void push_back(std::unique_ptr<Walker_t> awalker) { walker_list_.push_back(std::move(awalker)); }
 
-    /** delete the last Walker_t*
+  /** delete the last Walker_t*
      *
      * Provide std::vector::pop_back interface
      */
-    inline void
-    pop_back()
-    {
-        walker_list_.pop_back();
-    }
+  inline void pop_back() { walker_list_.pop_back(); }
 
-    inline Walker_t*
-    operator[](int i)
-    {
-        return walker_list_[i].get();
-    }
+  inline Walker_t* operator[](int i) { return walker_list_[i].get(); }
 
-    inline const Walker_t*
-    operator[](int i) const
-    {
-        return walker_list_[i].get();
-    }
+  inline const Walker_t* operator[](int i) const { return walker_list_[i].get(); }
 
-    /** reset the Walkers
+  /** reset the Walkers
      */
-    void
-    reset();
+  void reset();
 
-    /// save the particle positions of all the walkers into target
-    void
-    putConfigurations(RealType* target, FullPrecRealType* weights) const;
+  /// save the particle positions of all the walkers into target
+  void putConfigurations(RealType* target, FullPrecRealType* weights) const;
 
 protected:
-    /// a collection of walkers
-    walker_list__t walker_list_;
+  /// a collection of walkers
+  walker_list__t walker_list_;
 
 private:
-    /** starting index of the walkers in a processor group
+  /** starting index of the walkers in a processor group
      *
      * walker_offsets_[0]=0 and walker_offsets_[walker_offsets_.size()-1]=total
      * number of walkers in a group
      * walker_offsets_[processorid+1]-walker_offsets_[processorid] is equal to
      * the number of walkers on a processor, i.e., W.getActiveWalkers().
      * walker_offsets_ is added to handle parallel I/O with hdf5
      */
-    std::vector<int> walker_offsets_;
+  std::vector<int> walker_offsets_;
 };
 } // namespace qmcplusplus
 #endif

src/QMCWaveFunctions/tests/test_einset_NiO_a16.cpp

@@ -19,6 +19,7 @@
 #include "QMCWaveFunctions/WaveFunctionComponent.h"
 #include "BsplineFactory/EinsplineSetBuilder.h"
 #include "BsplineFactory/EinsplineSpinorSetBuilder.h"
+#include "QMCWaveFunctions/SPOSet.h"
 #include <ResourceCollection.h>
 
 #include <stdio.h>