Merge pull request #55 from ZLI-afk/v1.2

add logo.png & update README.md

README.md

@@ -1,3 +1,7 @@
+<div style="text-align: center;">
+    <img src="./docs/images/logo.png" style="zoom: 15%;">
+</div>
+
 # APEX: Alloy Property EXplorer using simulations
 
 [APEX](https://github.com/deepmodeling/APEX): Alloy Property EXplorer using simulations, is a component of the [AI Square](https://aissquare.com/) project that involves the restructuring of the [DP-Gen](https://github.com/deepmodeling/dpgen) `auto_test` module to develop a versatile and extensible Python package for general alloy property testing. This package enables users to conveniently establish a wide range of cloud-native property-test workflows by utilizing various computational approaches, including LAMMPS, VASP, and ABACUS.
@@ -48,7 +52,7 @@ APEX adopts the functionality of the second-generation `auto_test` for alloy pro
 
 The comprehensive architecture of APEX is demonstrated below:
 
-<div>
+<div style="text-align: center;">
     <img src="./docs/images/flowchart.png" alt="Fig1" style="zoom: 40%;">
     <p style='font-size:1.0rem; font-weight:none'>Figure 1. APEX schematic diagram</p>
 </div>
@@ -277,7 +281,7 @@ Below are three examples (for detailed explanations of each parameter, please re
   </div>
 
 ##### 3.1.2.6. Gamma Line
-  <div>
+  <div style="text-align: center;">
       <img src="./docs/images/gamma_demo.png" alt="Fig2" style="zoom: 35%;">
       <p style='font-size:1.0rem; font-weight:none'>Figure 2. Schematic diagram of Gamma line calculation</p>
   </div>
@@ -515,7 +519,7 @@ Once the report app is opened (or manully via http://127.0.0.1:8050/), one can s
 - If two Dash pages are automatically opened in your browser, you can close the first one.
 - If the clipboard buttons do not function well, try to reload the page one time.
 - Do not over-refresh the page as duplicate errors may occur. If did, stop the server and re-execute the apex report command.
-  <div>
+  <div style="text-align: center;">
       <img src="./docs/images/reporter_ui.png" alt="Fig3" style="zoom: 100%;">
       <p style='font-size:1.0rem; font-weight:none'>Figure 3. Demonstration of APEX Results Visualization Report </p>
   </div>

apex/reporter/DashReportApp.py

@@ -47,13 +47,15 @@ def generate_test_datasets():
     datasets = {
         '/Users/zhuoyuan/labspace/ti-mo_test/Ti_test/DP_test': {
             'confs/std-hcp': {
-                'eos_00': {
-                    "14.743452666313036": -7.6612955,
-                    "15.610714587860862": -7.7632485,
-                    "16.477976509408688": -7.817405,
-                    "17.345238430956513": -7.8335905,
-                    "18.21250035250434": -7.8194775,
-                    "19.079762274052165": -7.7812295,
+                'result': {
+                    'eos_00': {
+                        "14.743452666313036": -7.6612955,
+                        "15.610714587860862": -7.7632485,
+                        "16.477976509408688": -7.817405,
+                        "17.345238430956513": -7.8335905,
+                        "18.21250035250434": -7.8194775,
+                        "19.079762274052165": -7.7812295,
+                    }
                 }
             }
         }

docs/Dockerfile

@@ -5,10 +5,11 @@ RUN pip install monty -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install pymatgen>=2023.8.10 -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install pymatgen.analysis.defects>=2023.8.22 -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install phonopy -i https://pypi.tuna.tsinghua.edu.cn/simple
+RUN pip install seekpath -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install dpdispatcher -i https://pypi.tuna.tsinghua.edu.cn/simple
-RUN pip install pydflow -i https://pypi.tuna.tsinghua.edu.cn/simple
+RUN pip install pydflow>=1.7.83 -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install urllib3 -i https://pypi.tuna.tsinghua.edu.cn/simple
-RUN pip install dpdata -i https://pypi.tuna.tsinghua.edu.cn/simple
+RUN pip install dpdata>=0.2.13 -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install dargs -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install fpop>=0.0.7 -i https://pypi.tuna.tsinghua.edu.cn/simple
 RUN pip install boto3 -i https://pypi.tuna.tsinghua.edu.cn/simple