TB2Jflows 0.1__py3-none-any.whl → 0.2__py3-none-any.whl

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/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.dist-info → tb2jflows-0.2.dist-info}/METADATA

@@ -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-0.2.dist-info/RECORD

@@ -0,0 +1,9 @@
+TB2Jflows/__init__.py,sha256=0aRVj9v-u64LxJl7Cyxcr4YUjpeMkBGPuv-nJbxbHOg,100
+TB2Jflows/ase_siesta.py,sha256=tHeiKWszra8sjcJ_7Pq0cOBUC1ZEluRNEeHGj35Oz6M,14476
+TB2Jflows/auto_siesta_TB2J.py,sha256=o1A5Qf0Ru35BY5jwSAIQ2rPXD1mb572LEAQfgNfEVnM,3174
+TB2Jflows/run_abacus.py,sha256=96tZ2n02FFLl8IZf4W_4TvkCcsd6oS1FVEIqhZpY76o,2692
+tb2jflows-0.2.dist-info/licenses/LICENSE,sha256=KNu68sa-XR_2jZJKhDcSnxoNve8jtHgkw_w9PjP1YOk,1315
+tb2jflows-0.2.dist-info/METADATA,sha256=l2Lsj-MqAlL7fizCsUsD94RaqGpg6D-F-1HtmaOesL8,967
+tb2jflows-0.2.dist-info/WHEEL,sha256=1tXe9gY0PYatrMPMDd6jXqjfpz_B-Wqm32CPfRC58XU,91
+tb2jflows-0.2.dist-info/top_level.txt,sha256=iYRLHB7ZeHb59fEZLnbqJDymBKWPqfVgmvqd9S51Txw,10
+tb2jflows-0.2.dist-info/RECORD,,

tb2jflows-0.1.dist-info/RECORD

@@ -1,9 +0,0 @@
-TB2Jflows/__init__.py,sha256=0aRVj9v-u64LxJl7Cyxcr4YUjpeMkBGPuv-nJbxbHOg,100
-TB2Jflows/ase_siesta.py,sha256=zvKfKPidFvndfMQH0PHDprnFpwirk4yKdqwWDBe-_EI,14493
-TB2Jflows/auto_siesta_TB2J.py,sha256=hrnJos-Rkx1bngFOSr4wATUr0NVyBXmSOsrvscfMLmg,3180
-TB2Jflows/run_abacus.py,sha256=96tZ2n02FFLl8IZf4W_4TvkCcsd6oS1FVEIqhZpY76o,2692
-tb2jflows-0.1.dist-info/licenses/LICENSE,sha256=KNu68sa-XR_2jZJKhDcSnxoNve8jtHgkw_w9PjP1YOk,1315
-tb2jflows-0.1.dist-info/METADATA,sha256=BFLB9Ngpq9iLlEAxF245S9snQgmTFTp3FBypy5azHkY,967
-tb2jflows-0.1.dist-info/WHEEL,sha256=1tXe9gY0PYatrMPMDd6jXqjfpz_B-Wqm32CPfRC58XU,91
-tb2jflows-0.1.dist-info/top_level.txt,sha256=iYRLHB7ZeHb59fEZLnbqJDymBKWPqfVgmvqd9S51Txw,10
-tb2jflows-0.1.dist-info/RECORD,,