mdkits 0.1.17__tar.gz → 0.1.19__tar.gz

{mdkits-0.1.17 → mdkits-0.1.19}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: mdkits
-Version: 0.1.17
+Version: 0.1.19
 Summary: kits for md or dft
 License: MIT
 Keywords: molecular dynamics,density functional theory

{mdkits-0.1.17 → mdkits-0.1.19}/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "mdkits"
-version = "0.1.17"
+version = "0.1.19"
 description = "kits for md or dft"
 readme = "README.md"
 authors = ["jxxcr <jixxcr@qq.com>"]

{mdkits-0.1.17 → mdkits-0.1.19}/src/mdkits/build_cli/build_solution.py

@@ -1,5 +1,3 @@
-#!#!/usr/bin/env python-jl
-
 import click, os
 from mdkits.util import arg_type
 from importlib import resources
@@ -23,12 +21,19 @@ def main(filename, infile, install, water_number, n, tolerance, cell, gap):
     if install:
         import julia
         julia.install()
+
+        from julia.api import Julia
+        jl = Julia(compiled_modules=False)
+
         from julia import Pkg, Main
         Pkg.add("PyCall")
         Pkg.activate("Packmol", shared=True)
         Pkg.add("Packmol")
         Main.exit()
     else:
+        from julia.api import Julia
+        jl = Julia(compiled_modules=False)
+
         from julia import Pkg, Main
 
         if cell is None:
@@ -37,12 +42,13 @@ def main(filename, infile, install, water_number, n, tolerance, cell, gap):
         if len(filename) == 0 and water_number == 0:
             raise ValueError("at least one file should be provided, or water_number should be greater than 0")
 
-        while True:
-            try:
-                Main.using("Packmol")
-                break
-            except Exception:
-                pass
+        #while True:
+        #    try:
+        #        Main.using("Packmol")
+        #        break
+        #    except Exception:
+        #        pass
+        Main.using("Packmol")
 
         if infile:
             for file in filename: