mdkits 0.1.17__py3-none-any.whl → 0.1.19__py3-none-any.whl

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Files changed (6) hide show
  1. mdkits/build_cli/build_solution.py +14 -8
  2. {mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/METADATA +1 -1
  3. {mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/RECORD +6 -6
  4. {mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/LICENSE +0 -0
  5. {mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/WHEEL +0 -0
  6. {mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/entry_points.txt +0 -0
mdkits/build_cli/build_solution.py CHANGED
@@ -1,5 +1,3 @@
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- #!#!/usr/bin/env python-jl
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-
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  import click, os
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  from mdkits.util import arg_type
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  from importlib import resources
@@ -23,12 +21,19 @@ def main(filename, infile, install, water_number, n, tolerance, cell, gap):
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  if install:
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  import julia
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  julia.install()
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+
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+ from julia.api import Julia
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+ jl = Julia(compiled_modules=False)
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+
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  from julia import Pkg, Main
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  Pkg.add("PyCall")
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  Pkg.activate("Packmol", shared=True)
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  Pkg.add("Packmol")
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  Main.exit()
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  else:
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+ from julia.api import Julia
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+ jl = Julia(compiled_modules=False)
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+
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  from julia import Pkg, Main
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  if cell is None:
@@ -37,12 +42,13 @@ def main(filename, infile, install, water_number, n, tolerance, cell, gap):
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  if len(filename) == 0 and water_number == 0:
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  raise ValueError("at least one file should be provided, or water_number should be greater than 0")
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- while True:
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- try:
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- Main.using("Packmol")
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- break
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- except Exception:
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- pass
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+ #while True:
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+ # try:
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+ # Main.using("Packmol")
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+ # break
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+ # except Exception:
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+ # pass
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+ Main.using("Packmol")
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  if infile:
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  for file in filename:
{mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.3
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  Name: mdkits
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- Version: 0.1.17
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+ Version: 0.1.19
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  Summary: kits for md or dft
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  License: MIT
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  Keywords: molecular dynamics,density functional theory
{mdkits-0.1.17.dist-info → mdkits-0.1.19.dist-info}/RECORD RENAMED
@@ -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=z9zirGT1ETFgwEZZmVuKakXv6uoJlGGZVo7nC12V-K8,3844
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+ mdkits/build_cli/build_solution.py,sha256=vGjDYb5H3SXtWemSwXTQ14t0RpPH9dQOIySabE5Nj7c,4019
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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
@@ -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-0.1.17.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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- mdkits-0.1.17.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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- mdkits-0.1.17.dist-info/METADATA,sha256=EkT3UQppF5B8BH6V2KDviUc4efCaraPhQ6p6uqxtDcQ,6907
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- mdkits-0.1.17.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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- mdkits-0.1.17.dist-info/RECORD,,
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+ mdkits-0.1.19.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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+ mdkits-0.1.19.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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+ mdkits-0.1.19.dist-info/METADATA,sha256=XYP0h5xWYhLtHIvikAVCSvxWCWGtce7erP9Q2YiDFGc,6907
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+ mdkits-0.1.19.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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+ mdkits-0.1.19.dist-info/RECORD,,