mdkits 0.1.23__py3-none-any.whl → 0.1.25__py3-none-any.whl
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Potentially problematic release.
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- mdkits/build_cli/build_solution.py +9 -5
- {mdkits-0.1.23.dist-info → mdkits-0.1.25.dist-info}/METADATA +1 -1
- {mdkits-0.1.23.dist-info → mdkits-0.1.25.dist-info}/RECORD +6 -6
- {mdkits-0.1.23.dist-info → mdkits-0.1.25.dist-info}/LICENSE +0 -0
- {mdkits-0.1.23.dist-info → mdkits-0.1.25.dist-info}/WHEEL +0 -0
- {mdkits-0.1.23.dist-info → mdkits-0.1.25.dist-info}/entry_points.txt +0 -0
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@@ -2,7 +2,7 @@ import click, os
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from mdkits.util import arg_type
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from importlib import resources
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from mdkits.cli import convert
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import tempfile, platform, subprocess
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import tempfile, platform, subprocess, sys
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@click.command(name="solution")
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@@ -20,15 +20,17 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
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build solution model
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"""
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os_name = platform.system()
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if install_julia:
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if os_name in ("Darwin", "Linux", "FreeBSD"):
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try:
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subprocess.run(
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["curl
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["curl -fsSL https://install.julialang.org | sh"],
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shell=True,
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check=True,
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)
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print("Julia installed (macOS, Linux, FreeBSD).")
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sys.exit(1)
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except subprocess.CalledProcessError as e:
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print(f"Julia install failed: {e}")
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elif os_name == "Windows":
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@@ -48,11 +50,12 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
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check=True,
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)
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print("Julia installed (Windows).")
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sys.exit(1)
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except subprocess.CalledProcessError as e:
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print(f"Julia install failed: {e}")
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-
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else:
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print(f"unsupport os: {os_name}")
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sys.exit(0)
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if install_packmol:
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import julia
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@@ -67,8 +70,9 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
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Pkg.add("Packmol")
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Main.exit()
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else:
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-
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-
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if os_name in ("Darwin", "Linux"):
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from julia.api import Julia
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jl = Julia(compiled_modules=False)
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from julia import Pkg, Main
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@@ -4,7 +4,7 @@ mdkits/build_cli/adsorbate.py,sha256=Zp21i-miFv5zQlYjZnZuVpMxvNVT-6RtdlaoWDMwaOg
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mdkits/build_cli/build_bulk.py,sha256=o3SFov5Ggk-qKcy6-NBoIYKvZV24OhcH3-du1d0U6H4,1593
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mdkits/build_cli/build_cli.py,sha256=sqjnq5aHWLYLbNzN5SORkEYeYaewLagFuSvspJxyh7E,725
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mdkits/build_cli/build_interface.py,sha256=3EDxUb-vGHFuat1Ex_wojVsN8PtzHiGrnDQIEa9WZ60,2448
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-
mdkits/build_cli/build_solution.py,sha256=
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mdkits/build_cli/build_solution.py,sha256=Q-u6urF33s2_HzoeQQZvJ_L9HbMG9BbRcNvGbdW6SpM,5568
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mdkits/build_cli/build_surface.py,sha256=cBEQ-KR_6j-Mcsxrwvzyl6p1SiY_chIytrCu7MS3q08,2794
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mdkits/build_cli/cut_surface.py,sha256=R0Snr-y23SYLfNhdBC5VgT4KFY1SOGn5hZlVvX5CUvw,2757
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mdkits/build_cli/supercell.py,sha256=3iTTt3DHaERWDFonhBRS0oqWhjFh6pbS5SpIR-O1gYg,1034
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@@ -36,8 +36,8 @@ mdkits/util/numpy_geo.py,sha256=1Op8THoQeyqybSZAi7hVxohYCr4SzY6ndZC8_gAGXDA,3619
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mdkits/util/os_operation.py,sha256=ErN2ExjX9vZRfPe3ypsj4eyoQTEePqzlEX0Xm1N4lL4,980
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mdkits/util/out_err.py,sha256=b4eFz9kqqNReK9UCHak9k5tBlEj9yHAIADDTRbaNaNk,693
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mdkits/util/structure_parsing.py,sha256=mRPMJeih3O-ST7HeETDvBEkfV-1psT-XgxyYgDadV0U,4152
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mdkits-0.1.
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mdkits-0.1.
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mdkits-0.1.
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mdkits-0.1.
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mdkits-0.1.
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mdkits-0.1.25.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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mdkits-0.1.25.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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mdkits-0.1.25.dist-info/METADATA,sha256=ZQeIwblsUJJGmAieVJLKnqP3LcJykGIDN6ib5TFwQao,6907
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mdkits-0.1.25.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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mdkits-0.1.25.dist-info/RECORD,,
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File without changes
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File without changes
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File without changes
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