xrayscatteringtools 1.0.1__tar.gz → 1.0.2__tar.gz

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  1. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/PKG-INFO +1 -1
  2. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/pyproject.toml +1 -1
  3. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/io.py +9 -2
  4. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/.gitattributes +0 -0
  5. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/.github/workflows/tests.yml +0 -0
  6. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/.gitignore +0 -0
  7. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/LICENSE +0 -0
  8. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/README.md +0 -0
  9. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/__init__.py +0 -0
  10. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/__init__.py +0 -0
  11. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/data/Zn_attenuation_length.h5 +0 -0
  12. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/data/attenuation_lengths.h5 +0 -0
  13. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/geometry_calibration.py +0 -0
  14. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/masking.py +0 -0
  15. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/scattering_corrections.py +0 -0
  16. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/calib/timetool_calibration.py +0 -0
  17. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/data/Jungfrau4M.h5 +0 -0
  18. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/epicsArch.py +0 -0
  19. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/plotting.py +0 -0
  20. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/__init__.py +0 -0
  21. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/IAM/Compton_Factors.npy +0 -0
  22. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/IAM/Scattering_Factors.npy +0 -0
  23. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/geometries/SF6__CCSD_T_DHK__aug_cc_pV5Z_DK.h5 +0 -0
  24. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/geometries/make_geometry_h5.py +0 -0
  25. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/patterns/SF6__CCSD__aug_cc_pVDZ.h5 +0 -0
  26. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/patterns/SF6__HF__aug_cc_pVDZ.h5 +0 -0
  27. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/patterns/SF6__MP2__aug_cc_pVDZ.h5 +0 -0
  28. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/data/patterns/convert_ab_initio_to_h5.py +0 -0
  29. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/geometries.py +0 -0
  30. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/geometries.pyi +0 -0
  31. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/iam.py +0 -0
  32. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/patterns.py +0 -0
  33. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/theory/patterns.pyi +0 -0
  34. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/utils.py +0 -0
  35. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/__init__.py +0 -0
  36. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/DMP_D.xyz +0 -0
  37. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/DMP_L1.xyz +0 -0
  38. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/DMP_L2.xyz +0 -0
  39. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/DMP_ground.xyz +0 -0
  40. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/azav_test.ipynb +0 -0
  41. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/calib_test.ipynb +0 -0
  42. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/geometries_test.ipynb +0 -0
  43. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/iam_oriented_test.ipynb +0 -0
  44. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/iam_pattern_test.ipynb +0 -0
  45. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/old/patterns_test.ipynb +0 -0
  46. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/sf6_test.xyz +0 -0
  47. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_geometries.py +0 -0
  48. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_geometry_calibration.py +0 -0
  49. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_iam.py +0 -0
  50. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_io.py +0 -0
  51. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_masking.py +0 -0
  52. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_patterns.py +0 -0
  53. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_plotting.py +0 -0
  54. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_scattering_corrections.py +0 -0
  55. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_timetool_calibration.py +0 -0
  56. {xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/tests/test_utils.py +0 -0
{xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: xrayscatteringtools
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- Version: 1.0.1
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+ Version: 1.0.2
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  Summary: A library for gas phase analysis at the CXI endstation
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  Project-URL: Homepage, https://github.com/Weber-Group/xrayscatteringtools
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  Project-URL: Issues, https://github.com/Weber-Group/xrayscatteringtools/issues
{xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
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  [project]
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  name = "xrayscatteringtools"
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- version = "1.0.1"
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+ version = "1.0.2"
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  description = "A library for gas phase analysis at the CXI endstation"
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  authors = [
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  { name = "David Romano", email = "david_j_romano@brown.edu" }
{xrayscatteringtools-1.0.1 → xrayscatteringtools-1.0.2}/src/xrayscatteringtools/io.py RENAMED
@@ -1,3 +1,5 @@
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+ import glob
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+ import os
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  import numpy as np
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  import h5py
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  from .epicsArch import EpicsArchive
@@ -99,8 +101,13 @@ def combineRuns(runNumbers, folders, keys_to_combine, keys_to_sum, keys_to_check
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  data_array = []
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  for i, runNumber in enumerate(tqdm(runNumbers, desc="Loading Runs")):
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  data = {}
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- experiment = folders[i].split('/')[6]
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- filename = f'{folders[i]}{experiment}_Run{runNumToString(runNumber)}.h5'
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+ run_suffix = f'_Run{runNumToString(runNumber)}.h5'
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+ matches = sorted(glob.glob(os.path.join(folders[i], f'*{run_suffix}')))
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+ if len(matches) == 0:
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+ raise FileNotFoundError(f"No files found in {folders[i]} matching pattern '*{run_suffix}'")
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+ elif len(matches) > 1:
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+ raise FileExistsError(f"Multiple files found in {folders[i]} matching pattern '*{run_suffix}': {matches}")
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+ filename = matches[0]
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  print('Loading: ' + filename)
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  with h5py.File(filename, 'r') as f:
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  # Print all keys and shapes without loading data