ion-CSP 2.2.2__tar.gz → 2.2.3__tar.gz

{ion_csp-2.2.2 → ion_csp-2.2.3}/.gitignore

@@ -5,6 +5,7 @@ venv/
 # 编译文件
 __pycache__/
 *.pyc
+*.egg-info/
 
 # IDE 配置
 .idea/

{ion_csp-2.2.2 → ion_csp-2.2.3}/CHANGELOG.md

@@ -2,6 +2,20 @@
 
 ## Latest Changes
 
+### 12e7aa8 (2025-07-10)
+
+Update version number to 2.2.3, remove redundant egg info files, and add ignore for *. egg info.
+
+### 42fad92 (2025-07-10)
+
+Stabilized version functionality, restored import of cell filters, and resumed use of UnitCellFilter to optimize atomic structure pressure constraints.
+
+## V2.2.2
+
+### 19a1b2d (2025-07-04)
+
+Adjust the sleep time in task_manager and add molecular recognition test cases.
+
 ### d914d90 (2025-07-03)
 
 Update the version to 2.2.2. The redundant output content of the console is greatly reduced to control the size of the console. log file. Specifically, the redundant log records are reduced in gen_opt when exceptions occur in the structure generation process, and the redundant log records in gen_opt and read_mlp_density are reduced when calling the phonopy toolkit.

{ion_csp-2.2.2 → ion_csp-2.2.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ion_CSP
-Version: 2.2.2
+Version: 2.2.3
 Summary: Crystal Structure Design Software Based on Molecular/Ionic Configuration.
 Home-page: https://github.com/bagabaga007/ion_CSP
 Author: Ze Yang

{ion_csp-2.2.2 → ion_csp-2.2.3}/src/ion_CSP/__init__.py

@@ -1,8 +1,8 @@
 __author__ = "Ze Yang"
 __contact__ = "yangze1995007@163.com"
 __license__ = "MIT"
-__version__ = "2.2.2"
-__date__ = "2025-07-02"
+__version__ = "2.2.3"
+__date__ = "2025-07-10"
 
 
 try:

{ion_csp-2.2.2 → ion_csp-2.2.3}/src/ion_CSP/mlp_opt.py

@@ -10,17 +10,14 @@ import numpy as np
 import multiprocessing
 from ase.io.vasp import read_vasp
 from ase.optimize import LBFGS
-# from ase.constraints import UnitCellFilter
-from ase.filters import ExpCellFilter
+from ase.constraints import UnitCellFilter
 from deepmd.calculator import DP
-# from mattersim.forcefield import MatterSimCalculator
 
 # 根据脚本位置确定model.pt文件的位置, 减少错误发生
 base_dir = os.path.dirname(__file__)
 relative_path = './model.pt'
 file_path = os.path.join(base_dir, relative_path)
 calc = DP(file_path)
-# calc = MatterSimCalculator(device="cuda")
 
 
 def get_element_num(elements):
@@ -162,8 +159,7 @@ def run_opt(index: int):
     aim_stress = 1.0 * pstress * 0.01 * 0.6242 / 10.0 
     atoms = read_vasp('POSCAR_'+str(index)) 
     atoms.calc = calc 
-    # ucf = UnitCellFilter(atoms, scalar_pressure=aim_stress)
-    ucf = ExpCellFilter(atoms, scalar_pressure=aim_stress)
+    ucf = UnitCellFilter(atoms, scalar_pressure=aim_stress)
     # optimization
     opt = LBFGS(ucf) 
     opt.run(fmax=fmax,steps=Opt_Step) 

{ion_csp-2.2.2 → ion_csp-2.2.3}/src/ion_CSP.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ion_CSP
-Version: 2.2.2
+Version: 2.2.3
 Summary: Crystal Structure Design Software Based on Molecular/Ionic Configuration.
 Home-page: https://github.com/bagabaga007/ion_CSP
 Author: Ze Yang