Merge pull request #1 from deepmodeling/devel-1.2.0

Devel 1.2.0- renew 2024 8.27

Author: XFShii

README.md

@@ -18,9 +18,9 @@
 * Modify the single-step run command from `test` to `do` for improved clarity and consistencey
 
 ## APEX Bohrium App
-[![](https://img.shields.io/badge/APP-BohriumApp-orange.svg)](https://app.bohrium.dp.tech/apex/)
+[![](https://img.shields.io/badge/APP-BohriumApp-orange.svg)](https://bohrium.dp.tech/apps/apex)
 
-APEX also provides a web-based [Bohrium App](https://app.bohrium.dp.tech/apex/) for rapid and easy alloy property calculations without intensive JSON configuration (Note: one will need a Bohrium account to access this service).
+APEX also provides a web-based [Bohrium App](https://bohrium.dp.tech/apps/apex) for rapid and easy alloy property calculations without intensive JSON configuration (Note: one will need a Bohrium account to access this service).
 
 ## How to cite APEX
 [![](https://img.shields.io/badge/DOI-10.48550/arXiv.2404.17330-red.svg)](https://doi.org/10.48550/arXiv.2404.17330)

setup.py

@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="apex-flow",
-    version="1.2.0",
+    version="1.2.6",
     author="Zhuoyuan Li, Tongqi Wen",
     author_email="zhuoyli@outlook.com",
     description="Alloy Properties EXplorer using simulations",
@@ -14,6 +14,7 @@
     url="https://github.com/deepmodeling/APEX.git",
     packages=setuptools.find_packages(),
     install_requires=[
+        "numpy<2.0.0",
         "pydflow>=1.7.83",
         "pymatgen>=2023.8.10",
         'pymatgen-analysis-defects>=2023.8.22',

tests/test_interstitial.py

@@ -71,7 +71,7 @@ def test_make_confs_bcc(self):
         )
         task_list = self.interstitial.make_confs(self.target_path, self.equi_path)
         dfm_dirs = glob.glob(os.path.join(self.target_path, "task.00000[1-9]"))
-        self.assertEqual(len(dfm_dirs), 6)
+        self.assertEqual(len(dfm_dirs), 5)
 
         incar0 = Incar.from_file(os.path.join("vasp_input", "INCAR.rlx"))
         incar0["ISIF"] = 3