add print logo in main and format some of the logger.info

Author: QG-phy

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/plugins/train_logger.py

@@ -7,7 +7,7 @@
 class Logger(Plugin):
     alignment = 4
     # 不同字段之间的分隔符
-    separator = '#' * 160 
+    separator = '-' * 81 
 
     def __init__(self, fields, interval=None):
         if interval is None:

dptb/utils/argcheck.py

@@ -1488,8 +1488,7 @@ def collect_cutoffs(jdata):
                 log.info("IN PUSH mode, the env correction should not be used. the er_max will not take effect.")     
         else:
             if  jdata['data_options'].get("r_max") is not None:
-                log.info("For usually where the nnsk/push is not used. the cutoffs will take from the model options. like the r_max  rs and rc values.")
-                log.info("This option will not take effect.")
+                log.info("When not nnsk/push. the cutoffs will take from the model options: r_max  rs and rc values. this seting in data_options will be ignored.")
 
     elif jdata["model_options"].get("dftbsk", None) is not None:
         assert r_max is None, "r_max should not be provided in outside the dftbsk for training dftbsk model."
@@ -1503,11 +1502,12 @@ def collect_cutoffs(jdata):
     assert r_max is not None
     cutoff_options = ({"r_max": r_max, "er_max": er_max, "oer_max": oer_max})
 
-    log.info("<><><><><><>"*10)
-    log.info(f"Cutoff options: ")
-    log.info(f"r_max : {r_max}")
-    log.info(f"er_max : {er_max}")
-    log.info(f"oer_max : {oer_max}")
-    log.info("<><><><><><>"*10)
+    log.info("-"*66)
+    log.info('     {:<55}    '.format("Cutoff options:"))
+    log.info('     {:<55}    '.format(" "*30))
+    log.info('     {:<16} : {:<36}    '.format("r_max", f"{r_max}"))
+    log.info('     {:<16} : {:<36}    '.format("er_max", f"{er_max}"))
+    log.info('     {:<16} : {:<36}    '.format("oer_max", f"{oer_max}"))
+    log.info("-"*66)
 
     return cutoff_options

examples/hBN/band_plot.ipynb

@@ -2,12 +2,7 @@
     "nframes": 1,
     "natoms": 2,
     "pos_type": "ase",
-    "AtomicData_options": {
-        "r_max": 5.5,
-        "er_max": 3.5,
-        "oer_max":1.6,
-        "pbc": true
-    },
+    "pbc": true,
     "bandinfo": {
         "band_min": 0,
         "band_max": 6,

examples/hBN/data/kpath.0/info.json

@@ -37,6 +37,9 @@
         }
     },
     "data_options": {
+        "r_max": 5.5,
+        "er_max": 3.5,
+        "oer_max":1.6,
         "train": {
             "root": "./data/",
             "prefix": "kpath",