burnman-cpp 0.1.0__tar.gz → 0.2.0__tar.gz

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/PKG-INFO

@@ -1,8 +1,16 @@
 Metadata-Version: 2.4
 Name: burnman_cpp
-Version: 0.1.0
+Version: 0.2.0
 Summary: Python bindings for the BurnMan C++ mineral physics library
+Author-Email: The BurnMan Team <bob.myhill@bristol.ac.uk>
 License-Expression: GPL-3.0-or-later
+License-File: LICENSE
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Programming Language :: Python :: 3.14
 Requires-Python: >=3.10
 Requires-Dist: numpy>=1.23
 Requires-Dist: scipy>=1.9

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/optim/roots/damped_newton_solver.hpp

@@ -187,6 +187,12 @@ private:
    */
   bool is_converged(const DampedNewtonSolverState &state) const;
 
+  /// Step tolerances shared by convergence and stagnation checks.
+  Eigen::ArrayXd step_tolerances(Eigen::Index size) const;
+
+  /// Track negligible movement without a decreasing Newton correction.
+  void check_stagnation(DampedNewtonSolverState &state) const;
+
   /**
    * @brief Posteriori step-size control loop
    *

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/optim/roots/damped_newton_state.hpp

@@ -54,6 +54,9 @@ struct DampedNewtonSolverState {
   bool minimum_lambda = false;
   bool persistent_bound_violation = false;
   bool require_posteriori_loop = true;
+  Eigen::VectorXd progress_x, progress_F; ///< Last meaningful progress.
+  int stagnant_iterations = 0;
+  bool stagnated = false;
   // Constructor to store const refs
   DampedNewtonSolverState(
       const Eigen::VectorXd &x0,

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/optim/roots/damped_newton_types.hpp

@@ -65,6 +65,14 @@ struct DampedNewtonSettings {
       };
   Eigen::VectorXd
       parameter_tolerances; ///< Optional per-parameter Newton step tolerances
+  /**
+   * Consecutive iterations without progress before returning failure code 4.
+   * Zero disables this check. During this window, total parameter movement
+   * must stay within the step tolerances and the Newton correction, measured
+   * in those same units, must not decrease beyond floating-point roundoff.
+   * This detects stagnation; it does not relax successful convergence.
+   */
+  int stagnation_iterations = 0;
 };
 
 /**
@@ -118,6 +126,7 @@ struct DampedNewtonResult {
    * 1 : Failure (lambda reached its minimum bound)
    * 2 : Failure (descent direction violates constraints)
    * 3 : Failure (maximum iterations reached)
+   * 4 : Failure (numerical stagnation, when enabled)
    */
   int code = -1;
 

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/tools/equilibration/equilibrate_impl.hpp

@@ -61,6 +61,8 @@ namespace equilibration {
  * @param parameter_scales Optional positive physical units per solver
  * parameter. Internally equilibrates Jacobian rows; results remain in physical
  * units.
+ * @param stagnation_iterations Consecutive iterations without meaningful
+ * progress before returning failure. Zero disables this optional check.
  * @return EquilibrateResult with solution and parameters.
  */
 EquilibrateResult
@@ -71,7 +73,8 @@ equilibrate(const types::FormulaMap &composition, Assemblage &assemblage,
             bool store_assemblage = true, int max_iterations = 100,
             bool verbose = false,
             const Eigen::VectorXd &parameter_tolerances = Eigen::VectorXd(),
-            const Eigen::VectorXd &parameter_scales = Eigen::VectorXd());
+            const Eigen::VectorXd &parameter_scales = Eigen::VectorXd(),
+            int stagnation_iterations = 0);
 
 } // namespace equilibration
 } // namespace burnman

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/tools/phase_diagram/boundary_repair.hpp

@@ -22,15 +22,18 @@ struct Engine;
 /// Return -1 when suitable endpoint metadata is unavailable.
 int boundary_variance(const Boundary &, const Result &);
 
+/// A P-T reaction exchanging two limiting assemblages has no finite full field,
+/// even when frozen composition faces overestimate nominal Gibbs variance.
+bool univariant_reaction(const Boundary &, const Result &);
+
 /// Junction/endpoint IDs used by retained traces; also supports geometry-only
 /// input files whose nodes have no explicit endpoint references.
 std::set<int> active_boundary_nodes(const Result &);
 
 /// Re-solve interior points of alternative traces joining the same two nodes.
-/// Remove a failing trace only when a competing trace passes the checks.
-/// Inverse sections require verified metastability; a failed corrector
-/// leaves stability unresolved.
-/// sharing endpoints does not by itself make two curves duplicates.
+/// Remove a trace only when corrected equilibria verify its metastability and
+/// a competing trace verifies stable. Failed correctors leave stability
+/// unresolved in every section. Shared endpoints alone do not prove duplicates.
 /// Return the number of removed records.
 std::size_t remove_metastable_parallel_lines(Result &, Engine &);
 

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/tools/phase_diagram/domain.hpp

@@ -34,9 +34,9 @@ std::vector<Eigen::MatrixXd>
 excluded_model_regions(Engine &, const Eigen::Vector2d &origin,
                        const Eigen::Vector2d &range);
 
-/// Attach terminated traces to the saved EOS envelope within node tolerance,
-/// retaining their last verified equilibrium states.
-void join_model_limits(Result &);
+/// Correct terminated traces onto the saved EOS envelope within node tolerance,
+/// retaining the verified boundary equilibria at their model limits.
+void join_model_limits(Result &, Engine &);
 
 /// Re-solve near-frame endpoints at the exact calculation edge before joining.
 void join_frame_limits(Result &, Engine &);

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/include/burnman/tools/phase_diagram/types.hpp

@@ -197,8 +197,9 @@ enum class ReactionKind { unknown, phase_out, replacement };
 struct Boundary {
   int id = -1, zero_phase = -1, start_node = -1, end_node = -1;
   // A phase_out has a finite full-assemblage field and a field without
-  // zero_phase. A replacement exchanges limiting assemblages. Unknown means
-  // that the local equilibrium response has not established the reaction.
+  // zero_phase. A replacement stores verified limiting assemblages, including
+  // groups of phases that must appear together. Unknown means that the local
+  // equilibrium response has not established the reaction.
   ReactionKind reaction_kind = ReactionKind::unknown;
   // Verified exchange of distinct solution compositions at unchanged counts.
   bool is_solution_replacement = false;

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/pyproject.toml

@@ -4,12 +4,22 @@ build-backend = "scikit_build_core.build"
 
 [project]
 name = "burnman_cpp"
-version = "0.1.0"
+version = "0.2.0"
+authors = [{name = "The BurnMan Team", email = "bob.myhill@bristol.ac.uk"}]
 description = "Python bindings for the BurnMan C++ mineral physics library"
 readme = "README.md"
 requires-python = ">=3.10"
 license = "GPL-3.0-or-later"
+license-files = ["LICENSE"]
 dependencies = ["numpy>=1.23", "scipy>=1.9"]
+classifiers = [
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
+    "Programming Language :: Python :: 3.14",
+]
 
 [project.optional-dependencies]
 test = ["pytest>=7"]

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/python/bindings/equilibration.cpp

@@ -275,7 +275,7 @@ void bind_equilibration(py::module_ &m) {
              &groups,
          const std::vector<FreeVectorMap> &free_vectors,
          const py::object &tolerance, bool store_iterates, int max_iterations,
-         bool verbose) {
+         bool verbose, int stagnation_iterations) {
         check_composition(assemblage, composition, free_vectors);
         if (max_iterations <= 0)
           throw std::invalid_argument("max_iterations must be positive.");
@@ -327,11 +327,11 @@ void bind_equilibration(py::module_ &m) {
         // helper above.
         return equilibrate(composition, assemblage, constraints, free_vectors,
                            tol, store_iterates, false, max_iterations, verbose,
-                           parameter_tolerances);
+                           parameter_tolerances, {}, stagnation_iterations);
       },
       py::arg("composition"), py::arg("assemblage"),
       py::arg("equality_constraints"), py::arg("free_compositional_vectors"),
       py::arg("tol"), py::arg("store_iterates"), py::arg("max_iterations"),
-      py::arg("verbose"));
+      py::arg("verbose"), py::arg("stagnation_iterations") = 0);
 }
 } // namespace burnman::python

{burnman_cpp-0.1.0 → burnman_cpp-0.2.0}/python/burnman_cpp/__init__.py

@@ -159,6 +159,7 @@ def equilibrate(
     store_iterates=False,
     max_iterations=100,
     verbose=False,
+    stagnation_iterations=0,
 ):
     """Find an assemblage's equilibrium state subject to equality constraints.
 
@@ -168,6 +169,9 @@ def equilibrate(
     array). ``result.prm`` describes the unknowns. Each solve exposes success,
     message, x, F and J, and optionally iteration_history. ``tol`` is an
     absolute Newton-step tolerance, either scalar or one value per parameter.
+    ``stagnation_iterations`` optionally stops repeated negligible movements
+    without an improving Newton correction, returning failure code 4. Zero
+    disables this check; the successful-convergence criteria are unchanged.
 
     The assemblage and its phases are mutated. To apply one grid result, call
     ``set_composition_and_state_from_parameters(assemblage, solve.x)``.
@@ -186,6 +190,7 @@ def equilibrate(
         store_iterates,
         max_iterations,
         verbose,
+        stagnation_iterations,
     )
 
 

burnman_cpp-0.2.0/python/tests/data/phase_diagram_model_limit_fan.json

@@ -0,0 +1 @@
+{"schema_version":4,"diagram_type":"PT","pressure_range":[0.0,25000000000.0],"temperature_range":[0.0,2500.0],"phase_names":["ol","ol #2","ol #3","wa","wa #2","wa #3","ri","ri #2","ri #3","opx","opx #2","opx #3","cpx","cpx #2","cpx #3","hpcpx","hpcpx #2","hpcpx #3","gt","gt #2","gt #3","sp","sp #2","sp #3","pl","pl #2","pl #3","ak","ak #2","ak #3","fp","fp #2","fp #3","bg","bg #2","bg #3","ppv","ppv #2","ppv #3","cf","cf #2","cf #3","nal","nal #2","nal #3","capv","capv #2","capv #3","neph","neph #2","neph #3","ky","ky #2","ky #3","q","q #2","q #3","coe","coe #2","coe #3","st","st #2","st #3","seif","seif #2","seif #3","wo","wo #2","wo #3","pwo","pwo #2","pwo #3","Fe-bcc","Fe-bcc #2","Fe-bcc #3","Fe-fcc","Fe-fcc #2","Fe-fcc #3","Fe-hcp","Fe-hcp #2","Fe-hcp #3"],"settings":{"pressure_seeds":9,"temperature_seeds":9,"entropy_seeds":7,"volume_seeds":7,"composition_seeds":7,"max_refinement_iterations":150,"minimization_starts":10,"max_phase_instances":3,"max_trace_steps":500,"max_lines":1000,"max_recovery_passes":2,"step":0.025,"min_step":1e-07,"affinity_tolerance":0.2,"mass_balance_tolerance":1e-08,"amount_tolerance":1e-07,"composition_tolerance":1e-05,"node_tolerance":0.0002,"verbose":true,"exclude_invalid_eos":true,"active_solution_faces":true,"required_eos_phases":["opx"],"required_thermal_phases":["cf"]},"excluded_regions":[[[0.0,0.0],[25000000000.0,0.0],[25000000000.0,2.4999999982355803],[25000000000.0,3.7499999973533704],[25000000000.0,4.3749999969122655],[25000000000.0,4.687499996691713],[25000000000.0,4.843749996581437],[25000000000.0,4.921874996526299],[22578783761.46841,5.000077800474893],[22033683123.469315,5.000040281160909],[20960970614.539074,5.0000002374872565],[19054233135.74191,5.000230393296059],[19054233135.73149,5.0000002374872565],[14818909036.877615,5.0000002374872565],[13570850602.741419,5.00012485980125],[13570849717.950634,5.0000002374872565],[11608214834.701406,5.0000002374872565],[10921358053.342093,5.0000002374872565],[10723669599.602919,5.0000002374872565],[9501661127.889572,5.000092414040479],[9501661127.885214,5.0000002374872565],[8945589790.094114,5.000183127431457],[8945588343.444603,5.0000503173588235],[8904710018.08648,5.000147078790617],[8601315942.67609,5.000140136875542],[8601315795.13843,5.000063207703931],[8539625570.990818,5.000087775204443],[5421356984.662326,5.0000002374872565],[5421356601.673039,5.000098928599907],[5421356236.712838,5.000192966571896],[4426396163.735126,5.0000002374872565],[3923257641.2123446,5.0000002374872565],[2752910532.5707364,5.0000002374872565],[1730234069.0907454,5.0000002374872565],[512051764.8940281,5.0000002374872565],[0.0,4.999999996471161],[0.0,4.999999996471161],[0.0,0.0]],[[0.0,2317.519594175792],[0.0,2317.519594175792],[125877921.89151514,2343.75],[312915654.28546166,2382.8125],[499456852.77634764,2421.875],[685508785.318234,2460.9375],[782835878.2699848,2481.4121130340636],[871078519.0487514,2500.0],[0.0,2500.0],[0.0,2317.519594175792]]],"nodes":[{"id":4,"pressure":2988130405.3907123,"temperature":58.81110251618843,"kind":"junction","assemblage":[0,9,12,13,18,21,27,39,51],"gibbs_variance":1,"pt_nullity":0},{"id":41,"pressure":3923282895.2416387,"temperature":21.35225416361505,"kind":"junction","assemblage":[0,9,12,13,15,18,27,39,51],"gibbs_variance":1,"pt_nullity":0},{"id":42,"pressure":4927784790.8734455,"temperature":142.60005405874472,"kind":"junction","assemblage":[0,12,13,15,18,19,21,27,39],"gibbs_variance":1,"pt_nullity":0},{"id":65,"pressure":9502046517.47653,"temperature":44.53872221653335,"kind":"junction","assemblage":[0,3,12,15,18,19,20,39,72],"gibbs_variance":1,"pt_nullity":0},{"id":235,"pressure":3933771353.406829,"temperature":97.1039220460603,"kind":"junction","assemblage":[0,9,12,13,15,18,21,27,39],"gibbs_variance":1,"pt_nullity":0},{"id":330,"pressure":2752910532.5707364,"temperature":5.0000002374872565,"kind":"model_domain_limit","assemblage":[0,9,12,13,18,21,27,39,51],"gibbs_variance":0,"pt_nullity":0},{"id":333,"pressure":3923257641.2123446,"temperature":5.0000002374872565,"kind":"model_domain_limit","assemblage":[0,9,12,13,15,18,27,39,51],"gibbs_variance":0,"pt_nullity":0},{"id":335,"pressure":4426396163.735126,"temperature":5.0000002374872565,"kind":"model_domain_limit","assemblage":[0,12,13,15,18,27,39,51],"gibbs_variance":0,"pt_nullity":0},{"id":336,"pressure":5421356984.662326,"temperature":5.0000002374872565,"kind":"model_domain_limit","assemblage":[0,12,13,15,18,19,27,39],"gibbs_variance":0,"pt_nullity":0},{"id":366,"pressure":8945588343.444603,"temperature":5.0000503173588235,"kind":"model_domain_limit","assemblage":[0,12,15,18,19,20,39,72],"gibbs_variance":0,"pt_nullity":0}],"boundaries":[{"id":4,"zero_phase":21,"assemblage":[0,9,12,13,18,21,27,39,51],"side_a":[0,9,12,13,18,27,39,51],"side_b":[0,9,12,13,18,21,39,51],"is_solution_replacement":false,"start_node":330,"end_node":4,"termination":"model 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