NepTrainKit 2.2.2.dev23__tar.gz → 2.3.0__tar.gz

{neptrainkit-2.2.2.dev23 → neptrainkit-2.3.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: NepTrainKit
-Version: 2.2.2.dev23
+Version: 2.3.0
 Summary: NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
 Author: Chen Cheng bing
 Author-email: Chen Cheng bing <1747193328@qq.com>

{neptrainkit-2.2.2.dev23 → neptrainkit-2.3.0}/src/NepTrainKit/_version.py

@@ -17,5 +17,5 @@ __version__: str
 __version_tuple__: VERSION_TUPLE
 version_tuple: VERSION_TUPLE
 
-__version__ = version = '2.2.2.dev23'
-__version_tuple__ = version_tuple = (2, 2, 2, 'dev23')
+__version__ = version = '2.3.0'
+__version_tuple__ = version_tuple = (2, 3, 0)

{neptrainkit-2.2.2.dev23 → neptrainkit-2.3.0}/src/NepTrainKit/core/custom_widget/dialog.py

@@ -5,7 +5,7 @@
 # @email    : 1747193328@qq.com
 from PySide6.QtGui import QIcon
 from PySide6.QtWidgets import QVBoxLayout, QFrame, QGridLayout, QPushButton, QLineEdit
-from PySide6.QtCore import Signal, Qt
+from PySide6.QtCore import Signal, Qt, QUrl
 from qfluentwidgets import (
     MessageBoxBase,
     SpinBox,
@@ -16,7 +16,7 @@ from qfluentwidgets import (
     ComboBox,
     FluentStyleSheet,
     FluentTitleBar,
-    TitleLabel
+    TitleLabel,HyperlinkLabel
 )
 from qframelesswindow import FramelessDialog
 import json
@@ -115,15 +115,15 @@ class ShiftEnergyMessageBox(MessageBoxBase):
         self.sizeSpinBox = SpinBox(self)
         self.sizeSpinBox.setMaximum(999999)
         self.tolSpinBox = DoubleSpinBox(self)
-        self.tolSpinBox.setDecimals(8)
+        self.tolSpinBox.setDecimals(9)
         self.tolSpinBox.setMinimum(0)
         self.modeCombo = ComboBox(self)
         self.modeCombo.addItems([
-            "REF_GROUP_ALIGNMENT",
-            "ZERO_BASELINE_ALIGNMENT",
-            "DFT_TO_NEP_ALIGNMENT",
+            "REF_GROUP",
+            "ZERO_BASELINE",
+            "DFT_TO_NEP",
         ])
-        self.modeCombo.setCurrentText("DFT_TO_NEP_ALIGNMENT")
+        self.modeCombo.setCurrentText("DFT_TO_NEP")
 
 
         self.frame_layout.addWidget(CaptionLabel("Max generations", self), 0, 0)
@@ -132,7 +132,8 @@ class ShiftEnergyMessageBox(MessageBoxBase):
         self.frame_layout.addWidget(self.sizeSpinBox, 1, 1)
         self.frame_layout.addWidget(CaptionLabel("Convergence tol", self), 2, 0)
         self.frame_layout.addWidget(self.tolSpinBox, 2, 1)
-        self.frame_layout.addWidget(CaptionLabel("Mode", self), 3, 0)
+        self.frame_layout.addWidget(HyperlinkLabel(QUrl("https://github.com/brucefan1983/GPUMD/tree/master/tools/Analysis_and_Processing/energy-reference-aligner"),
+                                                   "Alignment mode", self), 3, 0)
         self.frame_layout.addWidget(self.modeCombo, 3, 1)
 
 

{neptrainkit-2.2.2.dev23 → neptrainkit-2.3.0}/src/NepTrainKit/core/energy_shift.py

@@ -14,9 +14,9 @@ from NepTrainKit import utils
 from .structure import Structure
 from .calculator import NepCalculator
 
-REF_GROUP_ALIGNMENT = "REF_GROUP_ALIGNMENT"
-ZERO_BASELINE_ALIGNMENT = "ZERO_BASELINE_ALIGNMENT"
-DFT_TO_NEP_ALIGNMENT = "DFT_TO_NEP_ALIGNMENT"
+REF_GROUP_ALIGNMENT = "REF_GROUP"
+ZERO_BASELINE_ALIGNMENT = "ZERO_BASELINE"
+DFT_TO_NEP_ALIGNMENT = "DFT_TO_NEP"
 
 def longest_common_prefix(strs: List[str]) -> str:
     if not strs:

{neptrainkit-2.2.2.dev23 → neptrainkit-2.3.0}/src/NepTrainKit.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: NepTrainKit
-Version: 2.2.2.dev23
+Version: 2.3.0
 Summary: NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
 Author: Chen Cheng bing
 Author-email: Chen Cheng bing <1747193328@qq.com>