refactor(data preprocess): remove the cut off options from info.json

.gitignore

@@ -6,6 +6,9 @@ dptb/tests/**/*.pth
 dptb/tests/**/*.npy
 dptb/tests/**/*.traj
 dptb/tests/**/out*/*
+dptb/tests/**/out*/*
+dptb/tests/**/*lmdb
+dptb/tests/**/*h5
 examples/_*
 *.dat
 *log*

dptb/__main__.py

@@ -1,5 +1,39 @@
-from dptb.entrypoints.main import main
+from dptb.entrypoints.main import main as entry_main
+import logging
+import pyfiglet
+from dptb import __version__
 
+logging.basicConfig(level=logging.INFO, format='%(message)s')
+log = logging.getLogger(__name__)
+
+def print_logo():
+    f = pyfiglet.Figlet(font='dos_rebel')  # 您可以选择您喜欢的字体
+    logo = f.renderText("DeePTB")
+    log.info(" ")
+    log.info(" ")
+    log.info("#"*81)
+    log.info("#" + " "*79 + "#")
+    log.info("#" + " "*79 + "#")
+    for line in logo.split('\n'):
+        if line.strip():  # 避免记录空行
+            log.info('#     '+line+ '     #')
+    log.info("#" + " "*79 + "#")
+    version_info = f"Version: {__version__}"
+    padding = (79 - len(version_info)) // 2
+    nspace = 79-padding
+    format_str = "#" + "{}"+"{:<"+f"{nspace}" + "}"+ "#"         
+    log.info(format_str.format(" "*padding, version_info))
+    log.info("#" + " "*79 + "#")
+    log.info("#"*81)
+    log.info(" ")
+    log.info(" ")
+def main() -> None:
+    """
+    The main entry point for the dptb package.
+    """
+    print_logo()
+    entry_main()
 
 if __name__ == '__main__':
-    main()
+    #print_logo()
+    main()

dptb/data/AtomicData.py

@@ -500,7 +500,7 @@ def from_points(
     def from_ase(
         cls,
         atoms,
-        r_max,
+        r_max: Union[float, int, dict],
         er_max: Optional[float] = None,
         oer_max: Optional[float] = None,
         key_mapping: Optional[Dict[str, str]] = {},