diffpy.apps 0.2.0rc2__tar.gz → 0.2.0rc4__tar.gz

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Files changed (52) hide show
  1. {diffpy_apps-0.2.0rc2/src/diffpy.apps.egg-info → diffpy_apps-0.2.0rc4}/PKG-INFO +2 -3
  2. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/pyproject.toml +1 -1
  3. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/requirements/conda.txt +0 -2
  4. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/requirements/tests.txt +1 -0
  5. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/apps/app_agentify.py +4 -0
  6. diffpy_apps-0.2.0rc4/src/diffpy/apps/parametric_refinement/__init__.py +0 -0
  7. {diffpy_apps-0.2.0rc2/src/diffpy/apps/refinebase → diffpy_apps-0.2.0rc4/src/diffpy/apps/parametric_refinement}/parametric_model.py +300 -206
  8. {diffpy_apps-0.2.0rc2/src/diffpy/apps/refinebase → diffpy_apps-0.2.0rc4/src/diffpy/apps/parametric_refinement}/refinement_server.py +85 -13
  9. {diffpy_apps-0.2.0rc2/src/diffpy/apps/refinebase → diffpy_apps-0.2.0rc4/src/diffpy/apps/parametric_refinement}/refinement_session.py +160 -47
  10. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4/src/diffpy.apps.egg-info}/PKG-INFO +2 -3
  11. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy.apps.egg-info/SOURCES.txt +4 -5
  12. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/conftest.py +26 -1
  13. diffpy_apps-0.2.0rc4/tests/test_agentify.py +103 -0
  14. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/test_parametric_model.py +4 -2
  15. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/test_refinement_server.py +29 -13
  16. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/test_refinement_session.py +18 -7
  17. diffpy_apps-0.2.0rc2/requirements/pip.txt +0 -1
  18. diffpy_apps-0.2.0rc2/src/diffpy.apps.egg-info/requires.txt +0 -1
  19. diffpy_apps-0.2.0rc2/tests/test_agentify.py +0 -119
  20. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/AUTHORS.rst +0 -0
  21. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/LICENSE.rst +0 -0
  22. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/MANIFEST.in +0 -0
  23. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/README.rst +0 -0
  24. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/requirements/build.txt +0 -0
  25. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/requirements/docs.txt +0 -0
  26. /diffpy_apps-0.2.0rc2/src/diffpy/apps/refinebase/__init__.py → /diffpy_apps-0.2.0rc4/requirements/pip.txt +0 -0
  27. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/setup.cfg +0 -0
  28. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/__init__.py +0 -0
  29. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/apps/__init__.py +0 -0
  30. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/apps/app_runmacro.py +0 -0
  31. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/apps/apps.py +0 -0
  32. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/apps/pdfadapter.py +0 -0
  33. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy/apps/version.py +0 -0
  34. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy.apps.egg-info/dependency_links.txt +0 -0
  35. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy.apps.egg-info/entry_points.txt +0 -0
  36. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/src/diffpy.apps.egg-info/top_level.txt +0 -0
  37. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/C60.gr +0 -0
  38. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/Ni.cif +0 -0
  39. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/Ni.gr +0 -0
  40. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/c60xyz.txt +0 -0
  41. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/make_c60.txt +0 -0
  42. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/ni-q27r100-neutron.gr +0 -0
  43. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/ni-q27r60-xray.gr +0 -0
  44. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/pb.cif +0 -0
  45. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/pb_100_qmin1.gr +0 -0
  46. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/si-q27r60-xray.gr +0 -0
  47. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/si.cif +0 -0
  48. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/si90ni10-q27r60-xray.gr +0 -0
  49. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/data/sine.dat +0 -0
  50. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/helper.py +0 -0
  51. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/test_pdfadapter.py +0 -0
  52. {diffpy_apps-0.2.0rc2 → diffpy_apps-0.2.0rc4}/tests/test_runmacro.py +0 -0
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: diffpy.apps
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- Version: 0.2.0rc2
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+ Version: 0.2.0rc4
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  Summary: User applications to help with tasks using diffpy packages
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  Author-email: Yuchen Xiao <xiaoyuch@msu.edu>, Simon Billinge <sbillinge@ucsb.edu>
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  Maintainer-email: Simon Billinge <sbillinge@ucsb.edu>
@@ -16,16 +16,15 @@ Classifier: Operating System :: MacOS :: MacOS X
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  Classifier: Operating System :: Microsoft :: Windows
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  Classifier: Operating System :: POSIX
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  Classifier: Operating System :: Unix
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+ Classifier: Programming Language :: Python :: 3.11
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  Classifier: Programming Language :: Python :: 3.12
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  Classifier: Programming Language :: Python :: 3.13
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- Classifier: Programming Language :: Python :: 3.14
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  Classifier: Topic :: Scientific/Engineering :: Physics
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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  Requires-Python: <3.15,>=3.12
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  Description-Content-Type: text/x-rst
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  License-File: LICENSE.rst
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  License-File: AUTHORS.rst
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- Requires-Dist: numpy
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  Dynamic: license-file
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  |Icon| |title|_
@@ -25,9 +25,9 @@ classifiers = [
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  'Operating System :: Microsoft :: Windows',
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  'Operating System :: POSIX',
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  'Operating System :: Unix',
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+ 'Programming Language :: Python :: 3.11',
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  'Programming Language :: Python :: 3.12',
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  'Programming Language :: Python :: 3.13',
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- 'Programming Language :: Python :: 3.14',
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  'Topic :: Scientific/Engineering :: Physics',
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  'Topic :: Scientific/Engineering :: Chemistry',
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  ]
@@ -8,5 +8,3 @@ diffpy.srreal
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  diffpy.structure
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  networkx
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  mcp[cli]
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- mp-api
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- pymatgen
@@ -4,3 +4,4 @@ codecov
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  coverage
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  pytest-cov
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  pytest-env
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+ pytest-mock
@@ -1,3 +1,4 @@
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+ import json
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  import shutil
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  import socket
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  import subprocess
@@ -44,9 +45,12 @@ def agentify(args):
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  ["git", "clone", REPO_URL, str(tmp_path)],
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  check=True,
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  )
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+ skills = json.load(open(tmp_path / "skills.json"))
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  for item in tmp_path.iterdir():
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  if item.is_dir():
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  destination = dest_dir / item.name
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+ if item.name not in skills:
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+ continue
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  if destination.exists():
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  if args.update:
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  shutil.rmtree(destination)