Tempering update

.vscode/settings.json

@@ -106,6 +106,9 @@
         "utility": "cpp",
         "stop_token": "cpp",
         "tensorsymmetry": "cpp",
-        "core": "cpp"
-    }
+        "core": "cpp",
+        "shared_mutex": "cpp",
+        "cfenv": "cpp"
+    },
+    "C_Cpp.errorSquiggles": "disabled"
 }

docs/schema.yml

@@ -849,8 +849,8 @@ properties:
                             default: isotropic
                         format:
                             type: string
-                            enum: [XYZQI, XYZQ, XYZ]
-                            default: XYZQI
+                            enum: [xyzqi, xyzq, xyz]
+                            default: xyzqi
                             description: "Which particle properties to exchange (I=atom id, Q=charge)"
 
                     additionalProperties: false

src/move.cpp

@@ -698,6 +698,11 @@ void ParallelTempering::_to_json(json& j) const {
         auto id = fmt::format("{} <-> {}", pair.first, pair.second);
         exchange_json[id] = {{"attempts", acceptance.size()}, {"acceptance", acceptance.avg()}};
     }
+    auto& exchange_json2 = j["exchangesmpi"] = json::object();
+    for (const auto& [mpI, exchange] : exchange_map) {
+        auto id = fmt::format("{}", mpI);
+        exchange_json2[id] = {{"exchanges", exchange }};
+    }
 }
 
 /**
@@ -762,9 +767,12 @@ double ParallelTempering::bias([[maybe_unused]] Change& change, double uold, dou
 
 void ParallelTempering::_accept([[maybe_unused]] Change& change) {
     acceptance_map[partner->getPair(mpi.world)] += 1.0;
+    exchange_map[mpi.world.rank()].push_back(partner->getPair(mpi.world));
+
 }
 void ParallelTempering::_reject([[maybe_unused]] Change& change) {
     acceptance_map[partner->getPair(mpi.world)] += 0.0;
+    exchange_map[mpi.world.rank()].push_back(std::minmax({-1, -1}));
 }
 
 void ParallelTempering::_from_json(const json& j) {

src/move.h

@@ -532,6 +532,7 @@ class ParallelTempering : public Move {
     std::unique_ptr<MPI::Partner> partner;     //!< Policy for finding MPI partners
     Geometry::VolumeMethod volume_scaling_method = Geometry::VolumeMethod::ISOTROPIC; //!< How to scale volumes
     std::map<MPI::Partner::PartnerPair, Average<double>> acceptance_map;              //!< Exchange statistics
+    std::map<int, std::vector<MPI::Partner::PartnerPair>> exchange_map;              //!< Exchange statistics
     Random slump; // static instance of Random (shared for all in ParallelTempering)
     void _to_json(json& j) const override;
     void _from_json(const json& j) override;