mdkits 1.0.0__py3-none-any.whl → 1.0.1__py3-none-any.whl

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Files changed (6) hide show
  1. mdkits/cli/extract.py +1 -1
  2. {mdkits-1.0.0.dist-info → mdkits-1.0.1.dist-info}/METADATA +1 -1
  3. {mdkits-1.0.0.dist-info → mdkits-1.0.1.dist-info}/RECORD +6 -6
  4. {mdkits-1.0.0.dist-info → mdkits-1.0.1.dist-info}/LICENSE +0 -0
  5. {mdkits-1.0.0.dist-info → mdkits-1.0.1.dist-info}/WHEEL +0 -0
  6. {mdkits-1.0.0.dist-info → mdkits-1.0.1.dist-info}/entry_points.txt +0 -0
mdkits/cli/extract.py CHANGED
@@ -47,7 +47,7 @@ def write_to_xyz_s(u, frames, select, cut=None):
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  @click.argument('input_file_name', type=click.Path(exists=True), default=os_operation.default_file_name('*-pos-1.xyz', last=True))
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  @click.option('-r', type=arg_type.FrameRange, help='frame range to slice', default='-1', show_default=True)
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  @click.option('-c', help='output a coord.xyz', is_flag=True)
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- @click.option("--select", type=str, help="select atoms to extract")
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+ @click.option("--select", type=str, help="select atoms to extract", default="all", show_default=True)
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  def main(input_file_name, r, c, select):
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  """
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  extract frames in trajectory file
{mdkits-1.0.0.dist-info → mdkits-1.0.1.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: 1.0.0
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+ Version: 1.0.1
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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-1.0.0.dist-info → mdkits-1.0.1.dist-info}/RECORD RENAMED
@@ -11,7 +11,7 @@ mdkits/build_cli/supercell.py,sha256=3iTTt3DHaERWDFonhBRS0oqWhjFh6pbS5SpIR-O1gYg
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  mdkits/build_cli/water.xyz,sha256=ByLDz-rYhw_wLPBU78lIQHe4s4Xf5Ckjft-Dus3czIc,171
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  mdkits/cli/convert.py,sha256=OmQ-7hmw0imgfgCJaWFEy3ePixsU7VKf0mGuJ6jRpn0,1795
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  mdkits/cli/data.py,sha256=FGA4S9Cfo6WUJBSPWKOJrrZXHo_Qza-jNG1P_Dw7yi4,3262
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- mdkits/cli/extract.py,sha256=JUDqASPcI0PJy6h0tyOBA1vL1AIgFo5ldpoIsYNU2M8,2910
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+ mdkits/cli/extract.py,sha256=dNf05CZuir98Z0EOjE33JrYK5_YBYLzuOauIt2Lwoh0,2944
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  mdkits/cli/plot.py,sha256=1yh5dq5jnQDuyWlxV_9g5ztsnuFHVu4ouYQ9VJYSrUU,8938
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  mdkits/config/__init__.py,sha256=ZSwmnPK02LxJLMgcYmNb-tIOk8fEuHf5jpqD3SDHWLg,1039
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  mdkits/config/settings.yml,sha256=PY7u0PbFLuxSnd54H5tI9oMjUf-mzyADqSZtm99BwG0,71
@@ -41,8 +41,8 @@ mdkits/util/numpy_geo.py,sha256=B2QVADl1M8iixZrIOre2UUhHqvAeghvM8Q2woEQsH3Q,3880
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  mdkits/util/os_operation.py,sha256=ErN2ExjX9vZRfPe3ypsj4eyoQTEePqzlEX0Xm1N4lL4,980
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  mdkits/util/out_err.py,sha256=7vGDI7wVoJWe1S0BDbcq-UC2KAhblCzg-NAYZKBZ4lo,900
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  mdkits/util/structure_parsing.py,sha256=mRPMJeih3O-ST7HeETDvBEkfV-1psT-XgxyYgDadV0U,4152
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- mdkits-1.0.0.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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- mdkits-1.0.0.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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- mdkits-1.0.0.dist-info/METADATA,sha256=Z2GyGDkAg9qgs7DmgDwA2mcgkA6aXOZHAiHlIFwRcSs,11351
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- mdkits-1.0.0.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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- mdkits-1.0.0.dist-info/RECORD,,
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+ mdkits-1.0.1.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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+ mdkits-1.0.1.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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+ mdkits-1.0.1.dist-info/METADATA,sha256=_-kYr5e4W4GdSlLLzjTtgk3iDiiDIx8ThQJuD8jwD2U,11351
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+ mdkits-1.0.1.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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+ mdkits-1.0.1.dist-info/RECORD,,
{mdkits-1.0.0.dist-info → mdkits-1.0.1.dist-info}/WHEEL RENAMED
File without changes