mdkits 0.1.13__py3-none-any.whl → 0.1.15__py3-none-any.whl

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Files changed (7) hide show
  1. mdkits/build_cli/build_solution.py +1 -0
  2. mdkits/util/arg_type.py +1 -2
  3. {mdkits-0.1.13.dist-info → mdkits-0.1.15.dist-info}/METADATA +1 -1
  4. {mdkits-0.1.13.dist-info → mdkits-0.1.15.dist-info}/RECORD +7 -7
  5. {mdkits-0.1.13.dist-info → mdkits-0.1.15.dist-info}/LICENSE +0 -0
  6. {mdkits-0.1.13.dist-info → mdkits-0.1.15.dist-info}/WHEEL +0 -0
  7. {mdkits-0.1.13.dist-info → mdkits-0.1.15.dist-info}/entry_points.txt +0 -0
mdkits/build_cli/build_solution.py CHANGED
@@ -21,6 +21,7 @@ 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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+ from julia import Pkg, Main
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  Pkg.activate("Packmol", shared=True)
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  Pkg.add("Packmol")
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  Main.exit()
mdkits/util/arg_type.py CHANGED
@@ -68,9 +68,8 @@ class MoleculeType(click.Choice):
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  class AdsSiteType(click.Choice):
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  name = "adsorption site"
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  def __init__(self):
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- super().__init__(self)
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  site = ['ontop', 'hollow','fcc', 'hcp', 'bridge', 'shortbridge', 'longbridge']
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- self.choices = tuple(site)
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+ super().__init__(choices=tuple(site))
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{mdkits-0.1.13.dist-info → mdkits-0.1.15.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: 0.1.13
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+ Version: 0.1.15
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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-0.1.13.dist-info → mdkits-0.1.15.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=An-aeqB0g2LRaWJgc1p10r-5F5MfGs9WK1EAhQzZr6U,3750
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+ mdkits/build_cli/build_solution.py,sha256=pFKCBpc4S54IUsr-kG4nTivHgUpRBYXE1xnh3ODBMnc,3787
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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
@@ -27,7 +27,7 @@ mdkits/config/__init__.py,sha256=ZSwmnPK02LxJLMgcYmNb-tIOk8fEuHf5jpqD3SDHWLg,103
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  mdkits/config/settings.yml,sha256=PY7u0PbFLuxSnd54H5tI9oMjUf-mzyADqSZtm99BwG0,71
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  mdkits/mdkits.py,sha256=7yZHo13dn_Nn5K7BNIrEXFN44WoZoWD_MqgRQGhTJEU,627
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  mdkits/util/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- mdkits/util/arg_type.py,sha256=VVIc3PSeIiyq2-s20KMem2feU0hI2v3fX7MBKpHsolw,2544
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+ mdkits/util/arg_type.py,sha256=Dc4tC0V-F2dA83QShLFxZckBYM2TebthzL425s2buLo,2523
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  mdkits/util/cp2k_input_parsing.py,sha256=7NMVOYEGycarokLJlhLoWWilciM7sd8MWp5FVTF7hqI,1223
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  mdkits/util/encapsulated_ase.py,sha256=uhqIhsALxzwJYuFrfOYGGC6U0QLm_dcZNridvfl_XGc,4339
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  mdkits/util/encapsulated_mda.py,sha256=td3H24u3eHOIS2nwPucfIaMxeaVxI77oFI8nnNhw7vo,2217
@@ -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-0.1.13.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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- mdkits-0.1.13.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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- mdkits-0.1.13.dist-info/METADATA,sha256=m46S3Gbvpa5H0bQdHLA_V3JfJuA2F1AKOy2KIfMkbaY,6907
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- mdkits-0.1.13.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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- mdkits-0.1.13.dist-info/RECORD,,
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+ mdkits-0.1.15.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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+ mdkits-0.1.15.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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+ mdkits-0.1.15.dist-info/METADATA,sha256=6XFQVDUksaFRSCqsWWmdSfUoGtiXHMTbp_LKcTcTODM,6907
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+ mdkits-0.1.15.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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+ mdkits-0.1.15.dist-info/RECORD,,