mdkits 1.0.4__py3-none-any.whl → 1.0.5__py3-none-any.whl

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Files changed (6) hide show
  1. mdkits/md_cli/msd.py +1 -1
  2. {mdkits-1.0.4.dist-info → mdkits-1.0.5.dist-info}/METADATA +1 -1
  3. {mdkits-1.0.4.dist-info → mdkits-1.0.5.dist-info}/RECORD +6 -6
  4. {mdkits-1.0.4.dist-info → mdkits-1.0.5.dist-info}/LICENSE +0 -0
  5. {mdkits-1.0.4.dist-info → mdkits-1.0.5.dist-info}/WHEEL +0 -0
  6. {mdkits-1.0.4.dist-info → mdkits-1.0.5.dist-info}/entry_points.txt +0 -0
mdkits/md_cli/msd.py CHANGED
@@ -16,6 +16,7 @@ def main(filename, type, group):
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  data = np.arange(1, MSD.n_frames + 1).reshape(-1, 1)
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  s = "_"
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+ o = f"msd_{type}_{'_'.join(group).replace(' ', '_')}.dat"
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  name = f"{s.join(group.split(' '))}"
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  header = ''
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  msd_cols = []
@@ -27,7 +28,6 @@ def main(filename, type, group):
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  data = np.concatenate((data, mean_col, msd_array), axis=1)
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  header = "frame\tmean\t" + header
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- o = f"msd_{type}_{'_'.join(group).replace(' ', '_')}.dat"
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  np.savetxt(o, data, fmt="%.5f", delimiter="\t", header=header)
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{mdkits-1.0.4.dist-info → mdkits-1.0.5.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: 1.0.4
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+ Version: 1.0.5
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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-1.0.4.dist-info → mdkits-1.0.5.dist-info}/RECORD RENAMED
@@ -25,7 +25,7 @@ mdkits/md_cli/dipole.py,sha256=u_22-vMlzSEqGSpC6c5PG5t3uyjxaRKUvybgytovMk0,5027
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  mdkits/md_cli/hb_distribution.py,sha256=lADOBiJYHCHPutXimXVDQpPdRKasBpldhiIl9SKf39o,7950
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  mdkits/md_cli/md_cli.py,sha256=2vH04o_3d5kCJsn3qEq-iUPhebKJOrS-e7HJtyiZTiQ,571
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  mdkits/md_cli/monitor.py,sha256=JNEgz5RGbFn4x_E85pAiPUY1NVIyZ3b2vjpBk_d1dR8,4536
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- mdkits/md_cli/msd.py,sha256=HcCGpIrFvNQJ9C1ZX_SM79Il5OA4W1TBTnuHSSpWM_E,1208
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+ mdkits/md_cli/msd.py,sha256=nJ0AtAvUi9Pap7LKdLjL17dasbYl86HGM0sufBPS4J0,1208
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  mdkits/md_cli/rdf.py,sha256=p4HMMYZLfFRPnGx7YHQU6kZnMAfoL6vOyOVpZhfdBfM,1712
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  mdkits/md_cli/setting.py,sha256=mxMTYpm6DUjMt9hOKsJbBSKwCqzMilOR0bo1azSdJP0,846
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  mdkits/md_cli/vac.py,sha256=MJi_uftl0UUqhWvqDtcr14qtcRgYRd6X0VSg4J5MFN8,2133
@@ -42,8 +42,8 @@ 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-1.0.4.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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- mdkits-1.0.4.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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- mdkits-1.0.4.dist-info/METADATA,sha256=axcgtvWGmbMyiwtJrbZ74elq1yWIMuCOv1_00ggZv2M,13539
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- mdkits-1.0.4.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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- mdkits-1.0.4.dist-info/RECORD,,
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+ mdkits-1.0.5.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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+ mdkits-1.0.5.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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+ mdkits-1.0.5.dist-info/METADATA,sha256=HxTMGt0dqGWpD_2K3zk7_J3VdWe_OzreYVTdO-pjjH4,13539
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+ mdkits-1.0.5.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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+ mdkits-1.0.5.dist-info/RECORD,,
{mdkits-1.0.4.dist-info → mdkits-1.0.5.dist-info}/WHEEL RENAMED
File without changes