mdkits 0.1.26__tar.gz → 0.1.27__tar.gz

{mdkits-0.1.26 → mdkits-0.1.27}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: mdkits
-Version: 0.1.26
+Version: 0.1.27
 Summary: kits for md or dft
 License: MIT
 Keywords: molecular dynamics,density functional theory

{mdkits-0.1.26 → mdkits-0.1.27}/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "mdkits"
-version = "0.1.26"
+version = "0.1.27"
 description = "kits for md or dft"
 readme = "README.md"
 authors = ["jxxcr <jixxcr@qq.com>"]

{mdkits-0.1.26 → mdkits-0.1.27}/src/mdkits/build_cli/build_solution.py

@@ -33,16 +33,18 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
                 sys.exit(1)
             except subprocess.CalledProcessError as e:
                 print(f"Julia install failed: {e}")
+                sys.exit(0)
         elif os_name == "Windows":
             try:
                 subprocess.run(
-                    [ "winget install --name Julia --id 9NJNWW8PVKMN -e -s msstore" ],
+                    ["winget", "install", "--name", "Julia", "--id", "9NJNWW8PVKMN", "-e", "-s", "msstore"],
                     check=True,
                 )
                 print("Julia installed (Windows).")
                 sys.exit(1)
             except subprocess.CalledProcessError as e:
                 print(f"Julia install failed: {e}")
+                sys.exit(0)
         else:
             print(f"unsupport os: {os_name}")
             sys.exit(0)

{mdkits-0.1.26 → mdkits-0.1.27}/src/mdkits/util/out_err.py

@@ -14,9 +14,13 @@ def path_output(file: str):
     print(os.path.abspath(file))
 
 def check_cell(atoms, cell=None):
+    if cell is not None:
+        atoms.set_cell(cell)
+        cell_output(atoms.cell.cellpar())
     if not np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])):
         cell_output(atoms.cell.cellpar())
     elif np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])) and cell is not None:
         atoms.set_cell(cell)
+        cell_output(atoms.cell.cellpar())
     else:
         raise ValueError("can't parse cell please use --cell set cell")