mdkits 0.1.21__py3-none-any.whl → 0.1.23__py3-none-any.whl

mdkits/build_cli/build_solution.py

@@ -2,23 +2,59 @@ import click, os
 from mdkits.util import arg_type
 from importlib import resources
 from mdkits.cli import convert
-import tempfile
+import tempfile, platform, subprocess
 
 
 @click.command(name="solution")
 @click.argument("filename", type=click.Path(exists=True), nargs=-1)
 @click.option('--infile', is_flag=True, help="read input mode")
-@click.option('--install', is_flag=True, help="install julia and packmol")
+@click.option('--install_julia', is_flag=True, help="install julia for system")
+@click.option('--install_packmol', is_flag=True, help="init julia install packmol")
 @click.option('--water_number', type=int, help="number of water molecules", default=0, show_default=True)
 @click.option('-n', type=int, multiple=True, help="number of molecules")
 @click.option('--tolerance', type=float, help="tolerance of solution", default=3.5, show_default=True)
 @click.option('--cell', type=arg_type.Cell, help="set cell, a list of lattice: --cell x,y,z or x,y,z,a,b,c")
 @click.option('--gap', type=float, help="gap between solution and cell", default=1, show_default=True)
-def main(filename, infile, install, water_number, n, tolerance, cell, gap):
+def main(filename, infile, install_julia, install_packmol, water_number, n, tolerance, cell, gap):
     """
     build solution model
     """
-    if install:
+    os_name = platform.system()
+    if install_julia:
+        if os_name in ("Darwin", "Linux", "FreeBSD"):
+            try:
+                subprocess.run(
+                ["curl", "-fsSL", "https://install.julialang.org", "|", "sh"],
+                shell=True,  
+                check=True,
+            )
+                print("Julia installed (macOS, Linux, FreeBSD).")
+            except subprocess.CalledProcessError as e:
+                print(f"Julia install failed: {e}")
+        elif os_name == "Windows":
+            try:
+                subprocess.run(
+                    [
+                        "winget",
+                        "install",
+                        "--name",
+                        "Julia",
+                        "--id",
+                        "9NJNWW8PVKMN",
+                        "-e",
+                        "-s",
+                        "msstore",
+                    ],
+                    check=True,
+                )
+                print("Julia installed (Windows).")
+            except subprocess.CalledProcessError as e:
+                print(f"Julia install failed: {e}")
+
+        else:
+            print(f"unsupport os: {os_name}")
+
+    if install_packmol:
         import julia
         julia.install()
 
@@ -42,7 +78,9 @@ 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")
 
-        Pkg.activate("Packmol", shared=True)
+        if os_name in ("Darwin", "Linux"):
+            Pkg.activate("Packmol", shared=True)
+
         while True:
             try:
                 Main.using("Packmol")

{mdkits-0.1.21.dist-info → mdkits-0.1.23.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: mdkits
-Version: 0.1.21
+Version: 0.1.23
 Summary: kits for md or dft
 License: MIT
 Keywords: molecular dynamics,density functional theory

{mdkits-0.1.21.dist-info → mdkits-0.1.23.dist-info}/RECORD

@@ -4,7 +4,7 @@ mdkits/build_cli/adsorbate.py,sha256=Zp21i-miFv5zQlYjZnZuVpMxvNVT-6RtdlaoWDMwaOg
 mdkits/build_cli/build_bulk.py,sha256=o3SFov5Ggk-qKcy6-NBoIYKvZV24OhcH3-du1d0U6H4,1593
 mdkits/build_cli/build_cli.py,sha256=sqjnq5aHWLYLbNzN5SORkEYeYaewLagFuSvspJxyh7E,725
 mdkits/build_cli/build_interface.py,sha256=3EDxUb-vGHFuat1Ex_wojVsN8PtzHiGrnDQIEa9WZ60,2448
-mdkits/build_cli/build_solution.py,sha256=Hn8Fn4heiNOT7GxFNHx3-X7s6bLf4dlNu3K45FAC6kw,4028
+mdkits/build_cli/build_solution.py,sha256=NYEkNCA-BOD7TGpe1jbVhYmgrRqEWoXvN3kbxG-XWmk,5440
 mdkits/build_cli/build_surface.py,sha256=cBEQ-KR_6j-Mcsxrwvzyl6p1SiY_chIytrCu7MS3q08,2794
 mdkits/build_cli/cut_surface.py,sha256=R0Snr-y23SYLfNhdBC5VgT4KFY1SOGn5hZlVvX5CUvw,2757
 mdkits/build_cli/supercell.py,sha256=3iTTt3DHaERWDFonhBRS0oqWhjFh6pbS5SpIR-O1gYg,1034
@@ -36,8 +36,8 @@ mdkits/util/numpy_geo.py,sha256=1Op8THoQeyqybSZAi7hVxohYCr4SzY6ndZC8_gAGXDA,3619
 mdkits/util/os_operation.py,sha256=ErN2ExjX9vZRfPe3ypsj4eyoQTEePqzlEX0Xm1N4lL4,980
 mdkits/util/out_err.py,sha256=b4eFz9kqqNReK9UCHak9k5tBlEj9yHAIADDTRbaNaNk,693
 mdkits/util/structure_parsing.py,sha256=mRPMJeih3O-ST7HeETDvBEkfV-1psT-XgxyYgDadV0U,4152
-mdkits-0.1.21.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
-mdkits-0.1.21.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
-mdkits-0.1.21.dist-info/METADATA,sha256=96LXSSC1BVeQFN8q2UXeNWy8r2CVJGZNqNks_r_t7OY,6907
-mdkits-0.1.21.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
-mdkits-0.1.21.dist-info/RECORD,,
+mdkits-0.1.23.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
+mdkits-0.1.23.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
+mdkits-0.1.23.dist-info/METADATA,sha256=DR2d7Cuj2JWHrzqJdhuWVdCjAvTt3aJfQW36gWky_4E,6907
+mdkits-0.1.23.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
+mdkits-0.1.23.dist-info/RECORD,,