mdkits 0.2.1__py3-none-any.whl → 0.2.2__py3-none-any.whl

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Files changed (7) hide show
  1. mdkits/md_cli/density.py +3 -2
  2. mdkits/util/numpy_geo.py +2 -2
  3. {mdkits-0.2.1.dist-info → mdkits-0.2.2.dist-info}/METADATA +1 -1
  4. {mdkits-0.2.1.dist-info → mdkits-0.2.2.dist-info}/RECORD +7 -7
  5. {mdkits-0.2.1.dist-info → mdkits-0.2.2.dist-info}/LICENSE +0 -0
  6. {mdkits-0.2.1.dist-info → mdkits-0.2.2.dist-info}/WHEEL +0 -0
  7. {mdkits-0.2.1.dist-info → mdkits-0.2.2.dist-info}/entry_points.txt +0 -0
mdkits/md_cli/density.py CHANGED
@@ -82,8 +82,7 @@ class Density_distribution(AnalysisBase):
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  if self.surface_group:
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  surface = numpy_geo.find_surface(self.surface_group.positions[:, 2])
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  self.surface_pos[0] += surface[0]
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- if len(surface) > 1:
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- self.surface_pos[1] += surface[1]
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+ self.surface_pos[1] += surface[1]
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  self.frame_count += 1
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@@ -102,6 +101,8 @@ class Density_distribution(AnalysisBase):
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  lower_z = self.surface_pos[0] / self.frame_count
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  if self.surface_pos[1] == 0:
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  upper_z = np.inf
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+ else:
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+ upper_z = self.surface_pos[1] / self.frame_count
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  mask = (bins_z >= lower_z) & (bins_z <= upper_z)
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  filtered_bins_z = bins_z[mask] - lower_z
mdkits/util/numpy_geo.py CHANGED
@@ -112,7 +112,7 @@ def find_surface(surface_group:np.ndarray, layer_tolerance=0.05, surface_toleran
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  layer_mean.append(np.mean(current_layer))
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  if len(layer_mean) == 1:
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- return [layer_mean[0]]
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+ return [layer_mean[0], 0]
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  diff = np.diff(layer_mean)
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  if np.any(diff > surface_tolerance):
@@ -120,5 +120,5 @@ def find_surface(surface_group:np.ndarray, layer_tolerance=0.05, surface_toleran
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  return (layer_mean[index], layer_mean[index + 1])
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  else:
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  if layer_mean[-1] > layer_mean[0]:
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- return [layer_mean[-1]]
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+ return [layer_mean[-1], 0]
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  return (layer_mean[-1], layer_mean[0])
{mdkits-0.2.1.dist-info → mdkits-0.2.2.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: 0.2.1
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+ Version: 0.2.2
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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-0.2.1.dist-info → mdkits-0.2.2.dist-info}/RECORD RENAMED
@@ -19,7 +19,7 @@ mdkits/dft_cli/cube.py,sha256=G-QNup8W6J1-LCcEl1EHsV3nstd23byePDOcE_95t18,1176
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  mdkits/dft_cli/dft_cli.py,sha256=Ou9-e4uGhDJJk2Gdg7tcj6iKApkAJZFSbN1hr7SlCMc,281
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  mdkits/dft_cli/pdos.py,sha256=ALAZ5uOaoT0UpCyKYleWxwmk569HMzKTTK-lMJeicM8,1411
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  mdkits/md_cli/angle.py,sha256=cfhI6dsn_hIy-YXSTXemu1m1O_l2HuL_x6zx_3uL-Uw,5450
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- mdkits/md_cli/density.py,sha256=BL49331ulgrIpo1w4KowZHEsnLIioO46b1ZhuqVLSms,5258
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+ mdkits/md_cli/density.py,sha256=br8jq_qlkKwJr_wkdKGHCYbg16TmGPjasX5LI9E55yk,5312
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  mdkits/md_cli/dipole.py,sha256=tXTO8CZAQTVY55GwuXWJNGo7EQ4Tb2611g5IHucdlec,4836
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  mdkits/md_cli/hb_distribution.py,sha256=ForMmNjfJxpXHqo1Au0OXOmwgvHxIuVR8qnpu3iS7Eg,7897
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  mdkits/md_cli/md_cli.py,sha256=2vH04o_3d5kCJsn3qEq-iUPhebKJOrS-e7HJtyiZTiQ,571
@@ -37,12 +37,12 @@ mdkits/util/cp2k_input_parsing.py,sha256=7NMVOYEGycarokLJlhLoWWilciM7sd8MWp5FVTF
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  mdkits/util/encapsulated_ase.py,sha256=uhqIhsALxzwJYuFrfOYGGC6U0QLm_dcZNridvfl_XGc,4339
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  mdkits/util/encapsulated_mda.py,sha256=m3i-XrcscMcM5V7JzLnor3JtAOfuDx3LLMl0tZt0n-w,2325
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  mdkits/util/fig_operation.py,sha256=FwffNUtXorMl6qE04FipgzcVljEQii7wrNJUCJMyY3E,1045
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- mdkits/util/numpy_geo.py,sha256=zkh3uNC3HGHIwtHOmiDXborab5_40PmaJF54jSQ-njU,3874
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+ 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-0.2.1.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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- mdkits-0.2.1.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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- mdkits-0.2.1.dist-info/METADATA,sha256=9_oMWmA5-UybFknSf90G5lAkytDGKsglzXKD7dvRo3s,10963
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- mdkits-0.2.1.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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- mdkits-0.2.1.dist-info/RECORD,,
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+ mdkits-0.2.2.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
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+ mdkits-0.2.2.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
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+ mdkits-0.2.2.dist-info/METADATA,sha256=GWbzewK2VIqfZ0HatG6WAlKQX_V20ZDlh-ZMK_o7HIM,10963
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+ mdkits-0.2.2.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
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+ mdkits-0.2.2.dist-info/RECORD,,
{mdkits-0.2.1.dist-info → mdkits-0.2.2.dist-info}/WHEEL RENAMED
File without changes