ion-CSP 2.1.2__py3-none-any.whl → 2.1.4__py3-none-any.whl

ion_CSP/__init__.py

@@ -1,8 +1,8 @@
 __author__ = "Ze Yang"
 __contact__ = "yangze1995007@163.com"
 __license__ = "MIT"
-__version__ = "2.1.2"
-__date__ = "2025-06-09"
+__version__ = "2.1.4"
+__date__ = "2025-06-13"
 
 
 try:

ion_CSP/log_and_time.py

@@ -3,17 +3,24 @@ import sys
 import time
 import yaml
 import signal
+import inspect
 import logging
 import argparse
+import functools
 from dpdispatcher.dlog import dlog
 
 
 def log_and_time(func):
     """Decorator for recording log information and script runtime"""
-
-    def wrapper(script_name, work_dir, *args, **kwargs):
+    @functools.wraps(func)
+    def wrapper(work_dir, *args, **kwargs):
+        # 使用inspect获取真实脚本文件名
+        module = inspect.getmodule(func)
+        script_path = module.__file__ if module else __file__
+        script_name = os.path.splitext(os.path.basename(script_path))[0]
         # 获取脚本所在目录, 在该目录下生成日志
         log_file_path = os.path.join(work_dir, f"{script_name}_output.log")
+        print(f"Log file path: {log_file_path}")
         # 配置日志记录
         logging.basicConfig(
             filename=log_file_path,  # 日志文件名
@@ -32,7 +39,7 @@ def log_and_time(func):
             logging.error(f"Error occurred: {e}", exc_info=True)
             raise
         print(
-            f"The script {script_name} has run successfully, and the output content has been recorded in the output.log file in the same directory."
+            f"The script {script_name} has run successfully, and the output content has been recorded in the {script_name}_output.log file in the same directory."
         )
         # 获取程序结束时的CPU时间和Wall Clock时间
         end_cpu, end_clock = time.process_time(), time.perf_counter()
@@ -43,7 +50,6 @@ def log_and_time(func):
             f"End running: {script_name}\nWall time: {wall_time:.4f} sec, CPU time: {cpu_time:.4f} sec\n"
         )
         return result
-
     return wrapper
 
 

ion_CSP/task_manager.py

@@ -29,18 +29,15 @@ class TaskManager:
     def _get_version(self):
         """版本获取"""
         try:
-            # 使用 importlib 动态加载
-            spec = importlib.util.spec_from_file_location(
-                "ion_CSP", 
-                os.path.join(self.project_root, "src/__init__.py")
-            )
-            module = importlib.util.module_from_spec(spec)
-            spec.loader.exec_module(module)
-            return module.__version__
+            return importlib.metadata.version("ion_CSP")
+        except importlib.metadata.PackageNotFoundError:
+            logging.error("Version detection failed")
+            return "unknown"
         except Exception as e:
             logging.error(f"Version detection failed: {e}")
             return "unknown"
 
+
     def _detect_env(self):
         """检测运行环境 - Detect execution environment"""
         if Path("/.dockerenv").exists() or "DOCKER" in os.environ:
@@ -253,7 +250,7 @@ class TaskManager:
             process.terminate()
             return
         # 创建符号链接
-        output_log = work_dir / f"main_{module}.py_output.log"
+        output_log = work_dir / f"main_{module}_output.log"
         print(f"Original log file: {output_log}")
         std_log = Path(self.log_dir) / f"{module}_{process.pid}.log"
         try:

{ion_csp-2.1.2.dist-info → ion_csp-2.1.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ion_CSP
-Version: 2.1.2
+Version: 2.1.4
 Summary: Crystal Structure Design Software Based on Molecular/Ionic Configuration.
 Home-page: https://github.com/bagabaga007/ion_CSP
 Author: Ze Yang
@@ -71,6 +71,10 @@ Dynamic: requires-python
 
 ### 安装步骤
 ```bash
+pip install ion-csp
+```
+或
+```bash
 # 创建虚拟环境
 python -m venv venv
 source venv/bin/activate  # Linux/Mac
@@ -128,8 +132,8 @@ graph TD
 本项目采用MIT许可证，详见LICENSE文件。
 
 ## 技术支持
-- **文档更新**：2025年5月
-- **最新版本**：v2.1.0
+- **文档更新**：2025年6月
+- **最新版本**：v2.1.4
 - **问题追踪**：https://github.com/bagabaga007/ion_CSP/issues
 
 ---
@@ -235,6 +239,6 @@ graph TD
 MIT License, see LICENSE file.
 
 ## Support
-- Documentation last updated: May 2025
-- Latest version: v2.1.0
+- Documentation last updated: June 2025
+- Latest version: v2.1.4
 - Issue tracker: https://github.com/bagabaga007/ion_CSP/issues

ion_csp-2.1.4.dist-info/RECORD

@@ -0,0 +1,28 @@
+ion_CSP/__init__.py,sha256=z8s8-SHg97wrfYV48nVCtHYsIVIaMOxyvZGZFZkQmGM,374
+ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
+ion_CSP/convert_SMILES.py,sha256=4fndMcuIEypYtkXWBoS7W7uEXkZXVLeMDshdXEIk5kY,13864
+ion_CSP/empirical_estimate.py,sha256=_U5VRWSIAiJGcxnP3mnCHn8zKzviFEQhQwN7TjPTnCU,29089
+ion_CSP/gen_opt.py,sha256=aVZmf2RqePCwZShgpNvzqfntNAW0I0yctWHGXoe3mgw,19463
+ion_CSP/identify_molecules.py,sha256=hFKXS0Jjd7LyMsYGc9RmnoRPu1ibXF9fYO_9lR3wTfo,4634
+ion_CSP/log_and_time.py,sha256=-RCycW1VB7sa3bjQZiF7c8i73iam8S41qgJxlHRqJaw,9406
+ion_CSP/mlp_opt.py,sha256=ox4Qxg4D6WzrB8dxVnUWmAngnOA_wdcInP5UhBWsH4c,5535
+ion_CSP/read_mlp_density.py,sha256=3N7kgM2RCe1gbP8QxpgtwYRaj77w4niNglWA5VDoQsk,11209
+ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
+ion_CSP/task_manager.py,sha256=139jv-esHJCHgVneaYtmdTcANTiwWYRC9mr46FGFk6E,16569
+ion_CSP/upload_download.py,sha256=Hiz5jKOy9x26hJJdcpt-owQdVUbzzGuGOelro6JozY8,23801
+ion_CSP/vasp_processing.py,sha256=TshMNs7fA0zABvk4sKlVjofJFwGH9DVYcCGbcUpoH1s,31542
+ion_csp-2.1.4.dist-info/licenses/LICENSE,sha256=2J6A8GT2iIf2LhuWO1_0ilgx7ijzzpQ2BXU7rHKe8Cc,1068
+run/__init__.py,sha256=_9EAXp4cv41ARbxahCkihwqY4F00Y18tBeTauWeD9mw,186
+run/main_CSP.py,sha256=UaYHlh7BSxar4uGppPi-V0cFDpB14212Oy6gta59LfA,5898
+run/main_EE.py,sha256=4L0VbbgUaYaDJM-6EjffphxMoWAHaZchEaSCVJxsdls,6345
+run/run_convert_SMILES.py,sha256=85a8-UXPxPo3Yw_iYED_QF47yNTvYRnJHm3PC1d-d_Q,2056
+run/run_empirical_estimate.py,sha256=U_yvQ5gMiBkDEabHXLJSAEm0EzGHhSKs6xmWoEC_gjc,2831
+run/run_gen_opt.py,sha256=_Zcsu0FkuZTfiGKSWNaK17LiyQ3qrP30F66UN5QemCo,2727
+run/run_read_mlp_density.py,sha256=aSJjWS1jH-D7qzx7RnpMPSTH7KEZp2b35dg1b2OQSCM,1864
+run/run_upload_download.py,sha256=wuTAdy4bgdduD7TJtgHwo_fTpHKlkAwmgRknClDLYDo,2436
+run/run_vasp_processing.py,sha256=hziE4cZwmIWvVaZtwHn9Dl35apYSLlMvSVIbCyd5mFg,1612
+ion_csp-2.1.4.dist-info/METADATA,sha256=KFvozMiRwnhzOd06lZbpbVg3EnTatykWAVd_423B_e0,6525
+ion_csp-2.1.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+ion_csp-2.1.4.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
+ion_csp-2.1.4.dist-info/top_level.txt,sha256=Vp0RHefYscYU7uQ4Fu6bOKhC_ASrdGOzZxYfN5r0f2M,12
+ion_csp-2.1.4.dist-info/RECORD,,

run/main_CSP.py

@@ -1,4 +1,3 @@
-import os
 import logging
 from ion_CSP.gen_opt import CrystalGenerator
 from ion_CSP.read_mlp_density import ReadMlpDensity
@@ -131,4 +130,4 @@ if __name__ == "__main__":
             default_config=DEFAULT_CONFIG, user_config=config, key=module
         )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

run/main_EE.py

@@ -130,4 +130,4 @@ if __name__ == "__main__":
             default_config=DEFAULT_CONFIG, user_config=config, key=module
         )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

run/run_convert_SMILES.py

@@ -1,4 +1,3 @@
-import os
 from ion_CSP.convert_SMILES import SmilesProcessing
 from ion_CSP.log_and_time import log_and_time, merge_config, get_work_dir_and_config
 
@@ -47,4 +46,4 @@ if __name__ == "__main__":
         default_config=DEFAULT_CONFIG, user_config=config, key="convert_SMILES"
     )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

run/run_empirical_estimate.py

@@ -1,4 +1,3 @@
-import os
 from ion_CSP.empirical_estimate import EmpiricalEstimation
 from ion_CSP.log_and_time import log_and_time, merge_config, get_work_dir_and_config
 
@@ -53,4 +52,4 @@ if __name__ == "__main__":
         default_config=DEFAULT_CONFIG, user_config=config, key="empirical_estimate"
     )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

run/run_gen_opt.py

@@ -1,4 +1,3 @@
-import os
 from ion_CSP.gen_opt import CrystalGenerator
 from ion_CSP.log_and_time import StatusLogger
 from ion_CSP.log_and_time import log_and_time, merge_config, get_work_dir_and_config
@@ -63,4 +62,4 @@ if __name__ == "__main__":
         default_config=DEFAULT_CONFIG, user_config=config, key="gen_opt"
     )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

run/run_read_mlp_density.py

@@ -1,4 +1,3 @@
-import os
 from ion_CSP.read_mlp_density import ReadMlpDensity
 from ion_CSP.log_and_time import StatusLogger
 from ion_CSP.log_and_time import log_and_time, merge_config, get_work_dir_and_config
@@ -40,4 +39,4 @@ if __name__ == "__main__":
         default_config=DEFAULT_CONFIG, user_config=config, key="read_mlp_density"
     )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

run/run_upload_download.py

@@ -62,7 +62,5 @@ if __name__ == "__main__":
     except FileNotFoundError:
         print(f"config.yaml not found in {args.work_dir}.")
         raise
-    # 获取当前脚本的名称
-    script_name = os.path.basename(__file__)
     # 调用主函数
-    main(script_name, args.work_dir, config)
+    main(args.work_dir, config)

run/run_vasp_processing.py

@@ -1,4 +1,3 @@
-import os
 from ion_CSP.vasp_processing import VaspProcessing
 from ion_CSP.log_and_time import StatusLogger
 from ion_CSP.log_and_time import log_and_time, merge_config, get_work_dir_and_config
@@ -40,4 +39,4 @@ if __name__ == "__main__":
         default_config=DEFAULT_CONFIG, user_config=config, key="vasp_processing"
     )
     # 调用主函数
-    main(os.path.basename(__file__), work_dir, config)
+    main(work_dir, config)

ion_csp-2.1.2.dist-info/RECORD

@@ -1,28 +0,0 @@
-ion_CSP/__init__.py,sha256=hYxxDupiYyKqFBRl78HzhGiku8nFYpnk1GujZQaInXk,374
-ion_CSP/__main__.py,sha256=XlNCx5eMSrL7yld9ddSYXhjXvg2ZYGD_uk9LdqNabvs,74
-ion_CSP/convert_SMILES.py,sha256=4fndMcuIEypYtkXWBoS7W7uEXkZXVLeMDshdXEIk5kY,13864
-ion_CSP/empirical_estimate.py,sha256=_U5VRWSIAiJGcxnP3mnCHn8zKzviFEQhQwN7TjPTnCU,29089
-ion_CSP/gen_opt.py,sha256=aVZmf2RqePCwZShgpNvzqfntNAW0I0yctWHGXoe3mgw,19463
-ion_CSP/identify_molecules.py,sha256=hFKXS0Jjd7LyMsYGc9RmnoRPu1ibXF9fYO_9lR3wTfo,4634
-ion_CSP/log_and_time.py,sha256=6RKegXF8Gc1HqzAbE-PT9ejX3Ncyuz3v3FivujJt8to,9072
-ion_CSP/mlp_opt.py,sha256=ox4Qxg4D6WzrB8dxVnUWmAngnOA_wdcInP5UhBWsH4c,5535
-ion_CSP/read_mlp_density.py,sha256=3N7kgM2RCe1gbP8QxpgtwYRaj77w4niNglWA5VDoQsk,11209
-ion_CSP/steps_opt_monitor.sh,sha256=1klPjnK0gqkDbvI9PtjdK5qidJ5G0Mo8q1SfrlLW5xM,3330
-ion_CSP/task_manager.py,sha256=SdpmpQS6q-ZdnMpwrGrquX6dQjT0UBsAoP7_eG5_DdE,16728
-ion_CSP/upload_download.py,sha256=Hiz5jKOy9x26hJJdcpt-owQdVUbzzGuGOelro6JozY8,23801
-ion_CSP/vasp_processing.py,sha256=TshMNs7fA0zABvk4sKlVjofJFwGH9DVYcCGbcUpoH1s,31542
-ion_csp-2.1.2.dist-info/licenses/LICENSE,sha256=2J6A8GT2iIf2LhuWO1_0ilgx7ijzzpQ2BXU7rHKe8Cc,1068
-run/__init__.py,sha256=_9EAXp4cv41ARbxahCkihwqY4F00Y18tBeTauWeD9mw,186
-run/main_CSP.py,sha256=qR3SVZVwJwudnrIDypJrtCAYGzFswL3UGsYRBRMcaxs,5936
-run/main_EE.py,sha256=8gazhe-JzvygbSIqxVITmums2E5McRnld6QB3Us2i5s,6373
-run/run_convert_SMILES.py,sha256=sngOyse2pdSsWGZhOTVNtlb2Bg9uBFL4qejpgKu38Gs,2094
-run/run_empirical_estimate.py,sha256=D1600cl9isiglhWk528nmvfD7Zh6YBawrrc9x8LpKww,2869
-run/run_gen_opt.py,sha256=xert_S4urD0lkGjOO2hX2T3aD3UPzt39GWQVkqzxUGI,2765
-run/run_read_mlp_density.py,sha256=1QSRlOWEVpEnoGL4jIR3t-73V9dM4_pu6FtD9aisLH0,1902
-run/run_upload_download.py,sha256=rX82igeAWssmx-qaU8i45VezxtZvY3wDKlrT1a_2i3Y,2528
-run/run_vasp_processing.py,sha256=JqliNn-Qan89byUbgJAKRbRVHjZ9CwCixkD1YUTaHj8,1650
-ion_csp-2.1.2.dist-info/METADATA,sha256=3lXbX3oY09e3y51j2ORdVcnb7pOISQNY-3e0r7lfrVk,6488
-ion_csp-2.1.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-ion_csp-2.1.2.dist-info/entry_points.txt,sha256=NexQJDs9f69kJA2DgoU6tsA3V8a66nadJRem1U_c_6g,54
-ion_csp-2.1.2.dist-info/top_level.txt,sha256=Vp0RHefYscYU7uQ4Fu6bOKhC_ASrdGOzZxYfN5r0f2M,12
-ion_csp-2.1.2.dist-info/RECORD,,