qc-PyCI 1.0.2__tar.gz → 1.0.3__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 (136) hide show
  1. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.github/workflows/build_wheels.yml +2 -0
  2. {qc_pyci-1.0.2/qc_PyCI.egg-info → qc_pyci-1.0.3}/PKG-INFO +1 -1
  3. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/_pyci.so +0 -0
  4. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/_pyci.so.0 +0 -0
  5. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/_pyci.so.0.6.1 +0 -0
  6. {qc_pyci-1.0.2 → qc_pyci-1.0.3/qc_PyCI.egg-info}/PKG-INFO +1 -1
  7. qc_pyci-1.0.3/qc_PyCI.egg-info/scm_version.json +8 -0
  8. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/tools/wheels/cibw_before_build_linux.sh +3 -2
  9. qc_pyci-1.0.2/qc_PyCI.egg-info/scm_version.json +0 -8
  10. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.clang-format +0 -0
  11. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.github/workflows/pypi_release.yaml +0 -0
  12. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.github/workflows/python-app.yml +0 -0
  13. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.github/workflows/website.yml +0 -0
  14. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.gitignore +0 -0
  15. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.pre-commit-config.yaml +0 -0
  16. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/.travis.yml +0 -0
  17. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/CONTRIBUTORS +0 -0
  18. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/LICENSE +0 -0
  19. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/MANIFEST.in +0 -0
  20. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/Makefile +0 -0
  21. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/README.md +0 -0
  22. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/build_wrapper.py +0 -0
  23. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/Makefile +0 -0
  24. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/source/api.rst +0 -0
  25. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/source/conf.py +0 -0
  26. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/source/index.rst +0 -0
  27. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/notebooks/fanci_tutorial.ipynb +0 -0
  28. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/notebooks/pyci_tutorial.ipynb +0 -0
  29. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/__init__.py +0 -0
  30. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/cost_ci.py +0 -0
  31. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/excitation_ci.py +0 -0
  32. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/__init__.py +0 -0
  33. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/ap1rog.py +0 -0
  34. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/apig.py +0 -0
  35. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/detratio.py +0 -0
  36. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/fanci.py +0 -0
  37. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/pccds.py +0 -0
  38. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/__init__.py +0 -0
  39. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/be_ccpvdz.fcidump +0 -0
  40. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/h2_hf_631gdp.fcidump +0 -0
  41. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/h2_hf_sto6g.fcidump +0 -0
  42. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/he_ccpvqz.fcidump +0 -0
  43. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/li2_631g.fcidump +0 -0
  44. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/li2_ccpvdz.fcidump +0 -0
  45. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/lih_631g.fcidump +0 -0
  46. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/data/lih_hf_sto6g.fcidump +0 -0
  47. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/derivcheck.py +0 -0
  48. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/test_ap1rog.py +0 -0
  49. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/test_apig.py +0 -0
  50. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/test_detratio.py +0 -0
  51. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/test_objective_fanci.py +0 -0
  52. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/test/test_pccds.py +0 -0
  53. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/gkci.py +0 -0
  54. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/include/SpookyV2.h +0 -0
  55. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/include/pyci.h +0 -0
  56. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/include/sort_with_arg.h +0 -0
  57. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/rdm/__init__.py +0 -0
  58. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/rdm/algorithms.py +0 -0
  59. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/rdm/conditions.py +0 -0
  60. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/rdm/constraints.py +0 -0
  61. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/rdm/tools.py +0 -0
  62. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/seniority_ci.py +0 -0
  63. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/SpookyV2.cpp +0 -0
  64. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/ap1rog.cpp +0 -0
  65. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/apig.cpp +0 -0
  66. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/binding.cpp +0 -0
  67. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/common.cpp +0 -0
  68. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/dociwfn.cpp +0 -0
  69. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/enpt2.cpp +0 -0
  70. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/fanci.cpp +0 -0
  71. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/fullciwfn.cpp +0 -0
  72. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/genciwfn.cpp +0 -0
  73. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/hci.cpp +0 -0
  74. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/onespinwfn.cpp +0 -0
  75. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/overlap.cpp +0 -0
  76. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/rdm.cpp +0 -0
  77. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/sparseop.cpp +0 -0
  78. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/squantop.cpp +0 -0
  79. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/twospinwfn.cpp +0 -0
  80. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/src/wfn.cpp +0 -0
  81. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/__init__.py +0 -0
  82. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/conftest.py +0 -0
  83. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/BH3.fcidump +0 -0
  84. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/BH_sto-3g_eq.fcidump +0 -0
  85. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/be_ccpvdz.fcidump +0 -0
  86. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/be_ccpvdz_spinres.npz +0 -0
  87. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h10_chain_1.4_STO-6G.fcidump +0 -0
  88. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h2_631gdp.fcidump +0 -0
  89. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h2_sto3g.fcidump +0 -0
  90. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h2o_ccpvdz.fcidump +0 -0
  91. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h2o_ccpvdz_spinres.npz +0 -0
  92. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h4_sto3g.fcidump +0 -0
  93. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h6_sto_3g.fcidump +0 -0
  94. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/h8_fcidump.fcidump +0 -0
  95. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/he_ccpvqz.fcidump +0 -0
  96. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/he_ccpvqz_spinres.npz +0 -0
  97. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/li2_ccpvdz.fcidump +0 -0
  98. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/li2_ccpvdz_spinres.npz +0 -0
  99. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/data/lih_sto6g.fcidump +0 -0
  100. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/test_hamiltonian.py +0 -0
  101. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/test_odometer.py +0 -0
  102. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/test_routines.py +0 -0
  103. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/test/test_wavefunction.py +0 -0
  104. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/utility.py +0 -0
  105. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyproject.toml +0 -0
  106. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/qc_PyCI.egg-info/SOURCES.txt +0 -0
  107. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/qc_PyCI.egg-info/dependency_links.txt +0 -0
  108. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/qc_PyCI.egg-info/requires.txt +0 -0
  109. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/qc_PyCI.egg-info/scm_file_list.json +0 -0
  110. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/qc_PyCI.egg-info/top_level.txt +0 -0
  111. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/setup.cfg +0 -0
  112. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/setup.py +0 -0
  113. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/tools/conda.recipe/meta.yaml +0 -0
  114. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/tools/python_include_dirs.py +0 -0
  115. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/tools/setup-clangd +0 -0
  116. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/_config.yml +0 -0
  117. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/_toc.yml +0 -0
  118. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/favicon.png +0 -0
  119. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/install.rst +0 -0
  120. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro.html +0 -0
  121. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro.md +0 -0
  122. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/bootstrap/bootstrap-9e3ffae467580fdb927a41352e75a2e0.min.css +0 -0
  123. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/bootstrap/bootstrap-icons.css +0 -0
  124. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/bootstrap/bootstrap-icons.woff +0 -0
  125. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/bootstrap/bootstrap.min.js +0 -0
  126. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/clipboard/clipboard.min.js +0 -0
  127. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/anchor.min.js +0 -0
  128. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/axe/axe-check.js +0 -0
  129. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/popper.min.js +0 -0
  130. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/quarto-syntax-highlighting-7b89279ff1a6dce999919e0e67d4d9ec.css +0 -0
  131. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/quarto.js +0 -0
  132. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/tabsets/tabsets.js +0 -0
  133. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/tippy.css +0 -0
  134. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/intro_files/libs/quarto-html/tippy.umd.min.js +0 -0
  135. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/logo.png +0 -0
  136. {qc_pyci-1.0.2 → qc_pyci-1.0.3}/website/requirements.txt +0 -0
{qc_pyci-1.0.2 → qc_pyci-1.0.3}/.github/workflows/build_wheels.yml RENAMED
@@ -2,6 +2,8 @@
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  name: Wheel builder
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  on:
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+ workflow_dispatch:
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+
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  push:
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  tags:
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  # Trigger on version tags (e.g., v1.0.0)
{qc_pyci-1.0.2/qc_PyCI.egg-info → qc_pyci-1.0.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: qc-PyCI
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- Version: 1.0.2
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+ Version: 1.0.3
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  Summary: PyCI: A flexible quantum chemistry CI library for Python 3.
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  Author-email: QC-Devs Community <qcdevs@gmail.com>
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  License: GNU GENERAL PUBLIC LICENSE
{qc_pyci-1.0.2 → qc_pyci-1.0.3/qc_PyCI.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: qc-PyCI
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- Version: 1.0.2
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+ Version: 1.0.3
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  Summary: PyCI: A flexible quantum chemistry CI library for Python 3.
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  Author-email: QC-Devs Community <qcdevs@gmail.com>
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  License: GNU GENERAL PUBLIC LICENSE
qc_pyci-1.0.3/qc_PyCI.egg-info/scm_version.json ADDED
@@ -0,0 +1,8 @@
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+ {
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+ "tag": "1.0.3",
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+ "distance": 0,
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+ "node": "gc27379919971bb98dbf23f22e2f4053a314abf30",
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+ "dirty": false,
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+ "branch": "HEAD",
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+ "node_date": "2026-06-27"
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+ }
{qc_pyci-1.0.2 → qc_pyci-1.0.3}/tools/wheels/cibw_before_build_linux.sh RENAMED
@@ -23,8 +23,9 @@ fi
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  # install python dependencies
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  python -m pip install -U --pre pip
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  #TODO: doubt, what will happen if the numpy version is different from the one in the wheel
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- python -m pip install numpy
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- python -m pip install scipy
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+ # avoid installing numpy and scipy from source
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+ python -m pip install --only-binary=:all: numpy
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+ python -m pip install --only-binary=:all: scipy
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  python -m pip install pytest
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qc_pyci-1.0.2/qc_PyCI.egg-info/scm_version.json DELETED
@@ -1,8 +0,0 @@
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- {
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- "tag": "1.0.2",
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- "distance": 0,
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- "node": "g55d56121affcda1d08425ae2ae55d945a7535be3",
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- "dirty": false,
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- "branch": "HEAD",
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- "node_date": "2026-06-26"
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- }
{qc_pyci-1.0.2 → qc_pyci-1.0.3}/.clang-format RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/.gitignore RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/.pre-commit-config.yaml RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/.travis.yml RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/CONTRIBUTORS RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/LICENSE RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/MANIFEST.in RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/Makefile RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/README.md RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/build_wrapper.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/Makefile RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/source/api.rst RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/source/conf.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/doc/source/index.rst RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/__init__.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/cost_ci.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/excitation_ci.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/__init__.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/ap1rog.py RENAMED
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{qc_pyci-1.0.2 → qc_pyci-1.0.3}/pyci/fanci/apig.py RENAMED
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