Make pretty (interfaces/, tools/)

Author: Growl1234

interfaces/ASE_interface/DEVELOP.md

@@ -2,14 +2,18 @@
 
 ## Introduction
 
-abacuslite is a lightweight plugin for ABACUS (Atomic-orbital Based Ab-initio Computation at UStc), implementing the ASE (Atomic Simulation Environment) calculator interface.
+abacuslite is a lightweight plugin for ABACUS (Atomic-orbital Based Ab-initio Computation at UStc),
+implementing the ASE (Atomic Simulation Environment) calculator interface.
 
 ### Key Features
 
 - **Lightweight Design**: Implemented as a plugin, no need to modify ASE core code
-- **Version Compatibility**: No longer restricted to specific ASE versions, works with most ASE versions
-- **ASE Integration**: Uses ASE as the running platform, making ABACUS a callable calculator within it
-- **Function Support**: Currently only supports SCF (Self-Consistent Field) functionality, returning energy, forces, stress, etc.
+- **Version Compatibility**: No longer restricted to specific ASE versions, works with most ASE
+  versions
+- **ASE Integration**: Uses ASE as the running platform, making ABACUS a callable calculator within
+  it
+- **Function Support**: Currently only supports SCF (Self-Consistent Field) functionality, returning
+  energy, forces, stress, etc.
 
 ## Installation
 
@@ -24,14 +28,14 @@ pip install .
 Please refer to the example scripts in the `examples` folder. Recommended learning path:
 
 1. **scf.py** - Basic SCF calculation example
-2. **relax.py** - Atomic position relaxation calculation
-3. **cellrelax.py** - Cell parameter relaxation calculation
-4. **bandstructure.py** - Band structure calculation
-5. **dos.py** - Density of states calculation
-6. **md.py** - Molecular dynamics simulation
-7. **constraintmd.py** - Constrained molecular dynamics simulation
-8. **metadynamics.py** - Metadynamics simulation
-9. **neb.py** - Nudged Elastic Band (NEB) calculation
+1. **relax.py** - Atomic position relaxation calculation
+1. **cellrelax.py** - Cell parameter relaxation calculation
+1. **bandstructure.py** - Band structure calculation
+1. **dos.py** - Density of states calculation
+1. **md.py** - Molecular dynamics simulation
+1. **constraintmd.py** - Constrained molecular dynamics simulation
+1. **metadynamics.py** - Metadynamics simulation
+1. **neb.py** - Nudged Elastic Band (NEB) calculation
 
 More usage examples will be provided in future versions.
 
@@ -54,4 +58,4 @@ Thanks to the ABACUS development team for their support and contributions.
 
 If you have any questions or suggestions, please contact us through:
 
-- GitHub: [deepmodeling/abacus-develop](https://github.com/deepmodeling/abacus-develop)
+- GitHub: [deepmodeling/abacus-develop](https://github.com/deepmodeling/abacus-develop)

interfaces/ASE_interface/README.md

@@ -1,6 +1,6 @@
-'''
+"""
 interfaces to Atomic-orbital Based Ab-initio Computation at UStc (ABACUS),
-for more information about this DFT calculator, 
+for more information about this DFT calculator,
 please refer to the Github official repository:
 https://github.com/deepmodeling/abacus-develop
 and online-manual:
@@ -9,5 +9,6 @@
 For a more complete ABACUS pre-/post-processing workflow package,
 please refer to the ABACUSTest package:
 https://github.com/pxlxingliang/abacus-test
-'''
-from .core import *
+"""
+
+from .core import *

interfaces/ASE_interface/abacuslite/__init__.py

@@ -633,4 +633,4 @@ def test_restart(self):
             self.assertAlmostEqual(e2, e)
 
 if __name__ == '__main__':
-    unittest.main()
+    unittest.main()