TB2Jflows 0.1__tar.gz → 0.2__tar.gz

{tb2jflows-0.1/TB2Jflows.egg-info → tb2jflows-0.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2Jflows
-Version: 0.1
+Version: 0.2
 Summary: TB2Jflows: Workflows for automatically calculation of exchange parameters using TB2J
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2jflows-0.1 → tb2jflows-0.2}/TB2Jflows/ase_siesta.py

@@ -160,6 +160,7 @@ class SiestaFlow:
         MaxStressTol=0.1,
         NumCGSteps=200,
     ):
+        print(f"Relaxation in {path}")
         if (
             self.restart
             and self.metadata["already_relaxed"]
@@ -171,20 +172,20 @@ class SiestaFlow:
             old_spin = self.spin
             if use_collinear:
                 self.spin = "collinear"
-                calc = self.get_calculator(atoms, path=self.relax_path, label=label)
-                calc.atoms = atoms
-                atoms = calc.relax(
-                    atoms,
-                    TypeOfRun=TypeOfRun,
-                    VariableCell=VariableCell,
-                    ConstantVolume=ConstantVolume,
-                    RelaxCellOnly=RelaxCellOnly,
-                    MaxForceTol=MaxForceTol,
-                    MaxStressTol=MaxStressTol,
-                    NumCGSteps=NumCGSteps,
-                )
-                self.spin = old_spin
-                self.relaxed_atoms = atoms
+            calc = self.get_calculator(atoms, path=self.relax_path, label=label)
+            calc.atoms = atoms
+            atoms = calc.relax(
+                atoms,
+                TypeOfRun=TypeOfRun,
+                VariableCell=VariableCell,
+                ConstantVolume=ConstantVolume,
+                RelaxCellOnly=RelaxCellOnly,
+                MaxForceTol=MaxForceTol,
+                MaxStressTol=MaxStressTol,
+                NumCGSteps=NumCGSteps,
+            )
+            self.spin = old_spin
+            self.relaxed_atoms = atoms
             self.update_metadata(
                 {
                     "already_relaxed": True,

{tb2jflows-0.1 → tb2jflows-0.2}/TB2Jflows/auto_siesta_TB2J.py

@@ -52,7 +52,7 @@ def auto_siesta_TB2J(
     TB2J=True,
     rotate_type="structure",
     fincore=True,
-    relax_arguments={},
+    relax_kwargs={},
     siesta_kwargs={},
     TB2J_kwargs={},
     fdf_kwargs={},
@@ -100,7 +100,7 @@ def auto_siesta_TB2J(
         fincore=fincore,
         Udict=Udict,
         split_soc=split_soc,
-        relax_arguments = relax_arguments,
+        relax_arguments = relax_kwargs,
         **siesta_kwargs,
     )
     flow.write_metadata()

{tb2jflows-0.1 → tb2jflows-0.2/TB2Jflows.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2Jflows
-Version: 0.1
+Version: 0.2
 Summary: TB2Jflows: Workflows for automatically calculation of exchange parameters using TB2J
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2jflows-0.1 → tb2jflows-0.2}/setup.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 from setuptools import find_packages, setup
 
-__version__ = "0.1"
+__version__ = "0.2"
 
 long_description = """ TB2Jflows: Workflows for automatically calculation of exchange parameters using TB2J """