mdkits 0.1.25__py3-none-any.whl → 0.1.27__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Potentially problematic release.

This version of mdkits might be problematic. Click here for more details.

Files changed (7) hide show
  1. mdkits/build_cli/build_solution.py +3 -11
  2. mdkits/util/out_err.py +4 -0
  3. {mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/METADATA +1 -1
  4. {mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/RECORD +7 -7
  5. {mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/LICENSE +0 -0
  6. {mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/WHEEL +0 -0
  7. {mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/entry_points.txt +0 -0
mdkits/build_cli/build_solution.py CHANGED
@@ -33,26 +33,18 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
33
33
  sys.exit(1)
34
34
  except subprocess.CalledProcessError as e:
35
35
  print(f"Julia install failed: {e}")
36
+ sys.exit(0)
36
37
  elif os_name == "Windows":
37
38
  try:
38
39
  subprocess.run(
39
- [
40
- "winget",
41
- "install",
42
- "--name",
43
- "Julia",
44
- "--id",
45
- "9NJNWW8PVKMN",
46
- "-e",
47
- "-s",
48
- "msstore",
49
- ],
40
+ ["winget", "install", "--name", "Julia", "--id", "9NJNWW8PVKMN", "-e", "-s", "msstore"],
50
41
  check=True,
51
42
  )
52
43
  print("Julia installed (Windows).")
53
44
  sys.exit(1)
54
45
  except subprocess.CalledProcessError as e:
55
46
  print(f"Julia install failed: {e}")
47
+ sys.exit(0)
56
48
  else:
57
49
  print(f"unsupport os: {os_name}")
58
50
  sys.exit(0)
mdkits/util/out_err.py CHANGED
@@ -14,9 +14,13 @@ def path_output(file: str):
14
14
  print(os.path.abspath(file))
15
15
 
16
16
  def check_cell(atoms, cell=None):
17
+ if cell is not None:
18
+ atoms.set_cell(cell)
19
+ cell_output(atoms.cell.cellpar())
17
20
  if not np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])):
18
21
  cell_output(atoms.cell.cellpar())
19
22
  elif np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])) and cell is not None:
20
23
  atoms.set_cell(cell)
24
+ cell_output(atoms.cell.cellpar())
21
25
  else:
22
26
  raise ValueError("can't parse cell please use --cell set cell")
{mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.3
2
2
  Name: mdkits
3
- Version: 0.1.25
3
+ Version: 0.1.27
4
4
  Summary: kits for md or dft
5
5
  License: MIT
6
6
  Keywords: molecular dynamics,density functional theory
{mdkits-0.1.25.dist-info → mdkits-0.1.27.dist-info}/RECORD RENAMED
@@ -4,7 +4,7 @@ mdkits/build_cli/adsorbate.py,sha256=Zp21i-miFv5zQlYjZnZuVpMxvNVT-6RtdlaoWDMwaOg
4
4
  mdkits/build_cli/build_bulk.py,sha256=o3SFov5Ggk-qKcy6-NBoIYKvZV24OhcH3-du1d0U6H4,1593
5
5
  mdkits/build_cli/build_cli.py,sha256=sqjnq5aHWLYLbNzN5SORkEYeYaewLagFuSvspJxyh7E,725
6
6
  mdkits/build_cli/build_interface.py,sha256=3EDxUb-vGHFuat1Ex_wojVsN8PtzHiGrnDQIEa9WZ60,2448
7
- mdkits/build_cli/build_solution.py,sha256=Q-u6urF33s2_HzoeQQZvJ_L9HbMG9BbRcNvGbdW6SpM,5568
7
+ mdkits/build_cli/build_solution.py,sha256=7bwaDH-vLBNRzGoYXT72bzLVXdQAZ4HXNuUDuR7AI78,5377
8
8
  mdkits/build_cli/build_surface.py,sha256=cBEQ-KR_6j-Mcsxrwvzyl6p1SiY_chIytrCu7MS3q08,2794
9
9
  mdkits/build_cli/cut_surface.py,sha256=R0Snr-y23SYLfNhdBC5VgT4KFY1SOGn5hZlVvX5CUvw,2757
10
10
  mdkits/build_cli/supercell.py,sha256=3iTTt3DHaERWDFonhBRS0oqWhjFh6pbS5SpIR-O1gYg,1034
@@ -34,10 +34,10 @@ mdkits/util/encapsulated_mda.py,sha256=td3H24u3eHOIS2nwPucfIaMxeaVxI77oFI8nnNhw7
34
34
  mdkits/util/fig_operation.py,sha256=FwffNUtXorMl6qE04FipgzcVljEQii7wrNJUCJMyY3E,1045
35
35
  mdkits/util/numpy_geo.py,sha256=1Op8THoQeyqybSZAi7hVxohYCr4SzY6ndZC8_gAGXDA,3619
36
36
  mdkits/util/os_operation.py,sha256=ErN2ExjX9vZRfPe3ypsj4eyoQTEePqzlEX0Xm1N4lL4,980
37
- mdkits/util/out_err.py,sha256=b4eFz9kqqNReK9UCHak9k5tBlEj9yHAIADDTRbaNaNk,693
37
+ mdkits/util/out_err.py,sha256=xP36kwp4eYnFs-ZPWL8_9VPWXK31Q_ZeiawQfHHpvvs,835
38
38
  mdkits/util/structure_parsing.py,sha256=mRPMJeih3O-ST7HeETDvBEkfV-1psT-XgxyYgDadV0U,4152
39
- mdkits-0.1.25.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
40
- mdkits-0.1.25.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
41
- mdkits-0.1.25.dist-info/METADATA,sha256=ZQeIwblsUJJGmAieVJLKnqP3LcJykGIDN6ib5TFwQao,6907
42
- mdkits-0.1.25.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
43
- mdkits-0.1.25.dist-info/RECORD,,
39
+ mdkits-0.1.27.dist-info/entry_points.txt,sha256=xoWWZ_yL87S501AzCO2ZjpnVuYkElC6z-8J3tmuIGXQ,44
40
+ mdkits-0.1.27.dist-info/LICENSE,sha256=VLaqyB0r_H7y3hUntfpPWcE3OATTedHWI983htLftcQ,1081
41
+ mdkits-0.1.27.dist-info/METADATA,sha256=u3mxa5DCBEs8cSbRY3r2PONdh7YbD2HA88tCy1r9p9Q,6907
42
+ mdkits-0.1.27.dist-info/WHEEL,sha256=XbeZDeTWKc1w7CSIyre5aMDU_-PohRwTQceYnisIYYY,88
43
+ mdkits-0.1.27.dist-info/RECORD,,