modelcraft 5.0.1__tar.gz → 5.0.3__tar.gz

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.
Files changed (93) hide show
  1. {modelcraft-5.0.1/modelcraft.egg-info → modelcraft-5.0.3}/PKG-INFO +13 -2
  2. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/__init__.py +1 -1
  3. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/servalcat.py +2 -2
  4. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_cell.py +1 -1
  5. {modelcraft-5.0.1 → modelcraft-5.0.3/modelcraft.egg-info}/PKG-INFO +13 -2
  6. {modelcraft-5.0.1 → modelcraft-5.0.3}/setup.py +1 -1
  7. {modelcraft-5.0.1 → modelcraft-5.0.3}/LICENSE +0 -0
  8. {modelcraft-5.0.1 → modelcraft-5.0.3}/MANIFEST.in +0 -0
  9. {modelcraft-5.0.1 → modelcraft-5.0.3}/README.md +0 -0
  10. {modelcraft-5.0.1 → modelcraft-5.0.3}/docs/css/custom.css +0 -0
  11. {modelcraft-5.0.1 → modelcraft-5.0.3}/docs/css/milligram.min.css +0 -0
  12. {modelcraft-5.0.1 → modelcraft-5.0.3}/docs/css/normalize.min.css +0 -0
  13. {modelcraft-5.0.1 → modelcraft-5.0.3}/docs/img/modelcraft.png +0 -0
  14. {modelcraft-5.0.1 → modelcraft-5.0.3}/docs/index.html +0 -0
  15. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/__main__.py +0 -0
  16. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/arguments.py +0 -0
  17. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/cell.py +0 -0
  18. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/combine.py +0 -0
  19. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/contents.py +0 -0
  20. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/coot/prune.py +0 -0
  21. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/coot/sidechains.py +0 -0
  22. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/environ.py +0 -0
  23. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/geometry.py +0 -0
  24. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/job.py +0 -0
  25. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/__init__.py +0 -0
  26. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/acedrg.py +0 -0
  27. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/acorn.py +0 -0
  28. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/buccaneer.py +0 -0
  29. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/comit.py +0 -0
  30. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/coot.py +0 -0
  31. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/ctruncate.py +0 -0
  32. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/emda.py +0 -0
  33. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/findwaters.py +0 -0
  34. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/freerflag.py +0 -0
  35. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/libg.py +0 -0
  36. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/molrep.py +0 -0
  37. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/nautilus.py +0 -0
  38. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/parrot.py +0 -0
  39. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/phasematch.py +0 -0
  40. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/refmac.py +0 -0
  41. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/sheetbend.py +0 -0
  42. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/maps.py +0 -0
  43. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/modelcraftem.py +0 -0
  44. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/modelcraftxray.py +0 -0
  45. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/monlib.py +0 -0
  46. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/pipeline.py +0 -0
  47. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/reflections.py +0 -0
  48. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/scripts/__init__.py +0 -0
  49. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/scripts/contents.py +0 -0
  50. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/scripts/copies.py +0 -0
  51. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/scripts/modelcraft.py +0 -0
  52. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/solvent.py +0 -0
  53. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/structure.py +0 -0
  54. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/__init__.py +0 -0
  55. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/__init__.py +0 -0
  56. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_acedrg.py +0 -0
  57. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_arguments.py +0 -0
  58. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_buccaneer.py +0 -0
  59. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_comit.py +0 -0
  60. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_contents.py +0 -0
  61. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_coot.py +0 -0
  62. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_copies.py +0 -0
  63. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_ctruncate.py +0 -0
  64. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_findwaters.py +0 -0
  65. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_freerflag.py +0 -0
  66. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_geometry.py +0 -0
  67. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_libg.py +0 -0
  68. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_molrep.py +0 -0
  69. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_monlib.py +0 -0
  70. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_nautilus.py +0 -0
  71. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_parrot.py +0 -0
  72. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_phasematch.py +0 -0
  73. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_reflections.py +0 -0
  74. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_refmac.py +0 -0
  75. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_sheetbend.py +0 -0
  76. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_solvent.py +0 -0
  77. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_structure.py +0 -0
  78. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_xray.py +0 -0
  79. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccpem/__init__.py +0 -0
  80. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccpem/test_em.py +0 -0
  81. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccpem/test_emda.py +0 -0
  82. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccpem/test_refmac.py +0 -0
  83. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccpem/test_servalcat.py +0 -0
  84. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/unittests/__init__.py +0 -0
  85. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/unittests/test_contents.py +0 -0
  86. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/unittests/test_reflections.py +0 -0
  87. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/utils.py +0 -0
  88. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft.egg-info/SOURCES.txt +0 -0
  89. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft.egg-info/dependency_links.txt +0 -0
  90. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft.egg-info/entry_points.txt +0 -0
  91. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft.egg-info/requires.txt +0 -0
  92. {modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft.egg-info/top_level.txt +0 -0
  93. {modelcraft-5.0.1 → modelcraft-5.0.3}/setup.cfg +0 -0
{modelcraft-5.0.1/modelcraft.egg-info → modelcraft-5.0.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.1
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+ Metadata-Version: 2.4
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  Name: modelcraft
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- Version: 5.0.1
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+ Version: 5.0.3
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  Summary: Automated model building pipeline for X-ray crystallography
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  Home-page: https://github.com/paulsbond/modelcraft
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  Author: Paul Bond
@@ -21,6 +21,17 @@ Requires-Dist: numpy
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  Requires-Dist: pandas
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  Requires-Dist: requests
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  Requires-Dist: scipy
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: classifier
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: home-page
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+ Dynamic: license
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+ Dynamic: license-file
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+ Dynamic: requires-dist
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+ Dynamic: requires-python
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+ Dynamic: summary
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  # ModelCraft
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{modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/__init__.py RENAMED
@@ -1,4 +1,4 @@
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- __version__ = "5.0.1"
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+ __version__ = "5.0.3"
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  from .cell import max_distortion as max_cell_distortion
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  from .cell import remove_scale
{modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/jobs/servalcat.py RENAMED
@@ -38,8 +38,8 @@ class ServalcatNemap(Job):
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  self._args += ["--mask", "mask.ccp4"]
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  def _result(self) -> ServalcatNemapResult:
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- self._check_files_exist("nemap.mtz")
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- mtz = gemmi.read_mtz_file(self._path("nemap.mtz"))
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+ self._check_files_exist("nemap_maps.mtz")
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+ mtz = gemmi.read_mtz_file(self._path("nemap_maps.mtz"))
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  return ServalcatNemapResult(
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  fphi=DataItem(mtz, "FWT,PHWT"),
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  seconds=self._seconds,
{modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/tests/ccp4/test_cell.py RENAMED
@@ -7,7 +7,7 @@ from . import in_temp_directory
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  @in_temp_directory
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  def test_1ana():
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- url = "https://ftp-versioned.wwpdb.org/pdb_versioned/data/entries/"
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+ url = "https://files-versioned.wwpdb.org/pdb_versioned/data/entries/"
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  url += "an/pdb_00001ana/pdb_00001ana_xyz_v1-2.cif.gz"
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  urllib.request.urlretrieve(url, "1ana.cif.gz")
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  structure = read_structure("1ana.cif.gz")
{modelcraft-5.0.1 → modelcraft-5.0.3/modelcraft.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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- Metadata-Version: 2.1
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+ Metadata-Version: 2.4
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  Name: modelcraft
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- Version: 5.0.1
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+ Version: 5.0.3
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  Summary: Automated model building pipeline for X-ray crystallography
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  Home-page: https://github.com/paulsbond/modelcraft
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  Author: Paul Bond
@@ -21,6 +21,17 @@ Requires-Dist: numpy
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  Requires-Dist: pandas
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  Requires-Dist: requests
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  Requires-Dist: scipy
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: classifier
27
+ Dynamic: description
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+ Dynamic: description-content-type
29
+ Dynamic: home-page
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+ Dynamic: license
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+ Dynamic: license-file
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+ Dynamic: requires-dist
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+ Dynamic: requires-python
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+ Dynamic: summary
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  # ModelCraft
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{modelcraft-5.0.1 → modelcraft-5.0.3}/setup.py RENAMED
@@ -5,7 +5,7 @@ with open("README.md", "r") as f:
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  setuptools.setup(
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  name="modelcraft",
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- version="5.0.1",
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+ version="5.0.3",
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  author="Paul Bond",
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  author_email="paul.bond@york.ac.uk",
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  description="Automated model building pipeline for X-ray crystallography",
{modelcraft-5.0.1 → modelcraft-5.0.3}/LICENSE RENAMED
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{modelcraft-5.0.1 → modelcraft-5.0.3}/MANIFEST.in RENAMED
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{modelcraft-5.0.1 → modelcraft-5.0.3}/README.md RENAMED
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{modelcraft-5.0.1 → modelcraft-5.0.3}/docs/index.html RENAMED
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{modelcraft-5.0.1 → modelcraft-5.0.3}/modelcraft/job.py RENAMED
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{modelcraft-5.0.1 → modelcraft-5.0.3}/setup.cfg RENAMED
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