calphy 1.4.12__py3-none-any.whl → 1.4.13__py3-none-any.whl

calphy/__init__.py

@@ -4,7 +4,7 @@ from calphy.solid import Solid
 from calphy.alchemy import Alchemy
 from calphy.routines import MeltingTemp
 
-__version__ = "1.4.12"
+__version__ = "1.4.13"
 
 def addtest(a,b):
     return a+b

calphy/composition_transformation.py

@@ -532,10 +532,12 @@ class CompositionTransformation:
             lines = f.readlines()
 
         # Find the Atoms section and replace type numbers
+        # Support different ASE formats: "Atoms # atomic", "Atoms # full", or just "Atoms"
         in_atoms_section = False
         atom_idx = 0
         for i, line in enumerate(lines):
-            if "Atoms" in line and "#" in line:
+            # More flexible detection of Atoms section header
+            if "Atoms" in line:
                 in_atoms_section = True
                 continue
 
@@ -550,6 +552,15 @@ class CompositionTransformation:
                     if atom_idx >= len(self.pyscal_structure.atoms.types):
                         break
 
+        # Verify all atoms were updated
+        expected_atoms = len(self.pyscal_structure.atoms.types)
+        if atom_idx != expected_atoms:
+            raise RuntimeError(
+                f"Failed to update all atoms in {outfilename}. "
+                f"Expected {expected_atoms} atoms but only updated {atom_idx}. "
+                f"This may indicate a problem with ASE LAMMPS file formatting."
+            )
+
         # Update the number of atom types in the header
         required_ntypes = len(self.pair_list_old)
         for i, line in enumerate(lines):

calphy/input.py

@@ -49,7 +49,7 @@ from pyscal3.core import structure_dict, element_dict, _make_crystal
 from ase.io import read, write
 import shutil
 
-__version__ = "1.4.12"
+__version__ = "1.4.13"
 
 
 def _check_equal(val):

{calphy-1.4.12.dist-info → calphy-1.4.13.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: calphy
-Version: 1.4.12
+Version: 1.4.13
 Summary: free energy calculation for python
 Home-page: https://github.com/ICAMS/calphy
 Author: Sarath Menon, Yury Lysogorskiy, Ralf Drautz

{calphy-1.4.12.dist-info → calphy-1.4.13.dist-info}/RECORD

@@ -1,10 +1,10 @@
-calphy/__init__.py,sha256=Iu7qfGvlk8ZpQjT775AHfcaeH9pKVGkm-4-kJnRD8_E,234
+calphy/__init__.py,sha256=exwVUVD5YyZu56iY1WWyt3KphyuiFqb-8AJVA9ZH1No,234
 calphy/alchemy.py,sha256=05XRvyWBEYmGU95kC3z6-AiygWFdmCwV4ADaZ9I23l0,18942
 calphy/clitools.py,sha256=ZUr6ZfdopFxWMbrzNT_TQaUA16iPmZ3144oPcwcDazY,4433
-calphy/composition_transformation.py,sha256=PxaLCWE7vE_nHMmcMvfKkJkjVmZVXjb2KhQop4jzjSY,24044
+calphy/composition_transformation.py,sha256=oaKU4MWKRgv56QOw7Ss6jYXJij11s_ENA_e5j5bjsGc,24608
 calphy/errors.py,sha256=KN47RWTLbg1H_NZMrhCiJCbqjqJScJ1pgQAuzj1-l84,1268
 calphy/helpers.py,sha256=T7FPhP2T0ne9JD3i_CKnqkmihALohdFY6ODf1bfKGl8,8689
-calphy/input.py,sha256=txu-cHPkYdTl5WdQ6EPz7SAkjqxXd9-cUj30Zn5CMN0,39578
+calphy/input.py,sha256=WFSsiDxXfDRjxFdBg4whym79_zKYIVjtLI_MH-dwAvo,39578
 calphy/integrators.py,sha256=q5sIJX3nh4c9kmDQJ4Pqhvm38tRWKELoJwm5gW0lqws,21858
 calphy/kernel.py,sha256=wjSpQ59PN-aqHQ1kvOxTYnP2d3wE1Zx4A9ZhqQFqGlI,6311
 calphy/liquid.py,sha256=AnvxuQDdjBaZALg5tTcZq9IVrwk0W3Hds4wJeD9LgWs,15681
@@ -17,9 +17,9 @@ calphy/scheduler.py,sha256=U-FQttOHOUiL-qR9gepvdGn1fxbfhZhHezuWdO3Fgyk,7575
 calphy/solid.py,sha256=g-q18JJ5wmqa4XNWq-7nu35rgbLQJc_Gk5tNjfRttJY,23199
 calphy/splines.py,sha256=BGwUVz_qXQxUzpUCuZo6CsELcd5JVNWzI-Ttcz22G_E,61627
 calphy/utils.py,sha256=0UpsYoxjS5N-iGs-cdm0YDMkLF8IHvKO3smXDHrj3eg,3818
-calphy-1.4.12.dist-info/licenses/LICENSE,sha256=XIHGB5RZLIhOjjoO1bPf0II-qDbjhP5Cv5HJMRE9v1g,16651
-calphy-1.4.12.dist-info/METADATA,sha256=nT29uWdJaKE3hq6InvxA_bR8Q-0frT03s1BqTglAO_E,4470
-calphy-1.4.12.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
-calphy-1.4.12.dist-info/entry_points.txt,sha256=KX5dP2iYy9GB4Mo0lbCPAz6jo-8b1Gt9GDmsDFzt9pQ,439
-calphy-1.4.12.dist-info/top_level.txt,sha256=w871dhMqPwgjjbifBWdkT9_aOnK1ek4Odrh8UnSG3PE,7
-calphy-1.4.12.dist-info/RECORD,,
+calphy-1.4.13.dist-info/licenses/LICENSE,sha256=XIHGB5RZLIhOjjoO1bPf0II-qDbjhP5Cv5HJMRE9v1g,16651
+calphy-1.4.13.dist-info/METADATA,sha256=Exr6YVu0xoSp_6pqDFe9HxxVXksjYSsnJDET36ZssxA,4470
+calphy-1.4.13.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+calphy-1.4.13.dist-info/entry_points.txt,sha256=KX5dP2iYy9GB4Mo0lbCPAz6jo-8b1Gt9GDmsDFzt9pQ,439
+calphy-1.4.13.dist-info/top_level.txt,sha256=w871dhMqPwgjjbifBWdkT9_aOnK1ek4Odrh8UnSG3PE,7
+calphy-1.4.13.dist-info/RECORD,,