fix n_iteration issue

Author: srmnitc

calphy/routines.py

@@ -94,6 +94,9 @@ def prepare_calcs(self):
         calc["mode"] = "ts"
         calc["temperature"] = [int(self.tmin), int(self.tmax)]
         calc["reference_phase"] = 'solid'
+        # Preserve n_iterations from the original melting_temperature calculation
+        if "n_iterations" in data["calculations"][int(self.calc.kernel)]:
+            calc["n_iterations"] = data["calculations"][int(self.calc.kernel)]["n_iterations"]
         calculations["calculations"].append(calc)
 
         with open(self.calc.inputfile, 'r') as fin:
@@ -103,6 +106,9 @@ def prepare_calcs(self):
         calc["mode"] = "ts"
         calc["temperature"] = [int(self.tmin), int(self.tmax)]
         calc["reference_phase"] = 'liquid'
+        # Preserve n_iterations from the original melting_temperature calculation
+        if "n_iterations" in data["calculations"][int(self.calc.kernel)]:
+            calc["n_iterations"] = data["calculations"][int(self.calc.kernel)]["n_iterations"]
         calculations["calculations"].append(calc)
 
         outfile = f'{self.calc.create_identifier()}.{self.attempts}.yaml'

tests/test_melting_temperature_n_iterations.py

@@ -0,0 +1,212 @@
+"""
+Test that n_iterations is properly preserved in melting_temperature mode.
+
+This test verifies the fix for the bug where melting_temperature calculations
+with n_iterations > 1 would fail because n_iterations wasn't passed to the
+internal ts calculations.
+"""
+
+import pytest
+import tempfile
+import os
+import yaml
+from calphy.routines import MeltingTemp
+from calphy.input import read_inputfile
+
+
+def test_melting_temperature_preserves_n_iterations():
+    """
+    Test that n_iterations is preserved when melting_temperature creates
+    internal ts calculations for solid and liquid phases.
+    """
+    
+    with tempfile.TemporaryDirectory() as tmpdir:
+        # Create a dummy structure file
+        structure_file = os.path.join(tmpdir, "conf.data")
+        with open(structure_file, 'w') as f:
+            f.write("""LAMMPS data file
+
+1 atoms
+1 atom types
+
+0.0 4.05 xlo xhi
+0.0 4.05 ylo yhi
+0.0 4.05 zlo zhi
+
+Masses
+
+1 26.98
+
+Atoms
+
+1 1 0.0 0.0 0.0
+""")
+        
+        # Create a minimal input file for melting_temperature with n_iterations > 1
+        input_data = {
+            "calculations": [
+                {
+                    "mode": "melting_temperature",
+                    "lattice": structure_file,
+                    "state": "solid",
+                    "temperature": 1000,
+                    "pressure": 0,
+                    "n_iterations": 3,  # This should be preserved
+                    "element": ["Al"],
+                    "mass": [26.98],
+                    "pair_style": ["eam/alloy"],
+                    "pair_coeff": ["* * Al.eam.alloy Al"],
+                }
+            ]
+        }
+        
+        input_file = os.path.join(tmpdir, "input.yaml")
+        with open(input_file, "w") as f:
+            yaml.safe_dump(input_data, f)
+        
+        # Read the input file
+        calculations = read_inputfile(input_file)
+        calc = calculations[0]
+        
+        # Create MeltingTemp object
+        melt = MeltingTemp(calculation=calc, simfolder=tmpdir)
+        
+        # Prepare the internal calculations
+        melt.prepare_calcs()
+        
+        # Verify that both solid and liquid calculations have n_iterations = 3
+        assert len(melt.calculations) == 2, "Should create 2 calculations (solid and liquid)"
+        
+        solid_calc = melt.calculations[0]
+        liquid_calc = melt.calculations[1]
+        
+        assert solid_calc.mode == "ts", "First calculation should be ts mode"
+        assert liquid_calc.mode == "ts", "Second calculation should be ts mode"
+        
+        assert solid_calc.reference_phase == "solid", "First calculation should be solid"
+        assert liquid_calc.reference_phase == "liquid", "Second calculation should be liquid"
+        
+        # Critical assertion: n_iterations should be preserved
+        assert solid_calc.n_iterations == 3, f"Solid calc should have n_iterations=3, got {solid_calc.n_iterations}"
+        assert liquid_calc.n_iterations == 3, f"Liquid calc should have n_iterations=3, got {liquid_calc.n_iterations}"
+
+
+def test_melting_temperature_default_n_iterations():
+    """
+    Test that when n_iterations is not specified, it defaults to 1.
+    """
+    
+    with tempfile.TemporaryDirectory() as tmpdir:
+        # Create a dummy structure file
+        structure_file = os.path.join(tmpdir, "conf.data")
+        with open(structure_file, 'w') as f:
+            f.write("""LAMMPS data file
+
+1 atoms
+1 atom types
+
+0.0 4.05 xlo xhi
+0.0 4.05 ylo yhi
+0.0 4.05 zlo zhi
+
+Masses
+
+1 26.98
+
+Atoms
+
+1 1 0.0 0.0 0.0
+""")
+        
+        # Create input without n_iterations specified
+        input_data = {
+            "calculations": [
+                {
+                    "mode": "melting_temperature",
+                    "lattice": structure_file,
+                    "state": "solid",
+                    "temperature": 1000,
+                    "pressure": 0,
+                    # n_iterations not specified - should default to 1
+                    "element": ["Al"],
+                    "mass": [26.98],
+                    "pair_style": ["eam/alloy"],
+                    "pair_coeff": ["* * Al.eam.alloy Al"],
+                }
+            ]
+        }
+        
+        input_file = os.path.join(tmpdir, "input.yaml")
+        with open(input_file, "w") as f:
+            yaml.safe_dump(input_data, f)
+        
+        calculations = read_inputfile(input_file)
+        calc = calculations[0]
+        
+        melt = MeltingTemp(calculation=calc, simfolder=tmpdir)
+        melt.prepare_calcs()
+        
+        # Should default to 1
+        assert melt.calculations[0].n_iterations == 1
+        assert melt.calculations[1].n_iterations == 1
+
+
+def test_melting_temperature_n_iterations_values():
+    """
+    Test various values of n_iterations to ensure they're all preserved correctly.
+    """
+    
+    for n_iter in [1, 2, 5, 10]:
+        with tempfile.TemporaryDirectory() as tmpdir:
+            # Create a dummy structure file
+            structure_file = os.path.join(tmpdir, "conf.data")
+            with open(structure_file, 'w') as f:
+                f.write("""LAMMPS data file
+
+1 atoms
+1 atom types
+
+0.0 4.05 xlo xhi
+0.0 4.05 ylo yhi
+0.0 4.05 zlo zhi
+
+Masses
+
+1 26.98
+
+Atoms
+
+1 1 0.0 0.0 0.0
+""")
+            
+            input_data = {
+                "calculations": [
+                    {
+                        "mode": "melting_temperature",
+                        "lattice": structure_file,
+                        "state": "solid",
+                        "temperature": 1000,
+                        "pressure": 0,
+                        "n_iterations": n_iter,
+                        "element": ["Al"],
+                        "mass": [26.98],
+                        "pair_style": ["eam/alloy"],
+                        "pair_coeff": ["* * Al.eam.alloy Al"],
+                    }
+                ]
+            }
+            
+            input_file = os.path.join(tmpdir, "input.yaml")
+            with open(input_file, "w") as f:
+                yaml.safe_dump(input_data, f)
+            
+            calculations = read_inputfile(input_file)
+            calc = calculations[0]
+            
+            melt = MeltingTemp(calculation=calc, simfolder=tmpdir)
+            melt.prepare_calcs()
+            
+            assert melt.calculations[0].n_iterations == n_iter, \
+                f"Solid calc should have n_iterations={n_iter}"
+            assert melt.calculations[1].n_iterations == n_iter, \
+                f"Liquid calc should have n_iterations={n_iter}"