kdotpy 1.0.0rc3__tar.gz

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  1. kdotpy-1.0.0rc3/CITATION.md +82 -0
  2. kdotpy-1.0.0rc3/CONTRIBUTING.md +78 -0
  3. kdotpy-1.0.0rc3/LICENSE +675 -0
  4. kdotpy-1.0.0rc3/LICENSE.additional +22 -0
  5. kdotpy-1.0.0rc3/PKG-INFO +199 -0
  6. kdotpy-1.0.0rc3/README.md +172 -0
  7. kdotpy-1.0.0rc3/changelog.txt +1397 -0
  8. kdotpy-1.0.0rc3/pyproject.toml +62 -0
  9. kdotpy-1.0.0rc3/requirements.txt +4 -0
  10. kdotpy-1.0.0rc3/src/kdotpy/__init__.py +45 -0
  11. kdotpy-1.0.0rc3/src/kdotpy/__main__.py +43 -0
  12. kdotpy-1.0.0rc3/src/kdotpy/bandalign/__init__.py +42 -0
  13. kdotpy-1.0.0rc3/src/kdotpy/bandalign/adiabatic.py +238 -0
  14. kdotpy-1.0.0rc3/src/kdotpy/bandalign/bandalign.py +310 -0
  15. kdotpy-1.0.0rc3/src/kdotpy/bandalign/base.py +845 -0
  16. kdotpy-1.0.0rc3/src/kdotpy/bandalign/csvi.py +255 -0
  17. kdotpy-1.0.0rc3/src/kdotpy/bandtools.py +666 -0
  18. kdotpy-1.0.0rc3/src/kdotpy/batchtools.py +429 -0
  19. kdotpy-1.0.0rc3/src/kdotpy/berry.py +446 -0
  20. kdotpy-1.0.0rc3/src/kdotpy/bhz.py +734 -0
  21. kdotpy-1.0.0rc3/src/kdotpy/bhzprint.py +873 -0
  22. kdotpy-1.0.0rc3/src/kdotpy/cmdargs/__init__.py +47 -0
  23. kdotpy-1.0.0rc3/src/kdotpy/cmdargs/cmdargs.py +2184 -0
  24. kdotpy-1.0.0rc3/src/kdotpy/cmdargs/range.py +206 -0
  25. kdotpy-1.0.0rc3/src/kdotpy/cmdargs/tools.py +395 -0
  26. kdotpy-1.0.0rc3/src/kdotpy/cnp.py +418 -0
  27. kdotpy-1.0.0rc3/src/kdotpy/config.py +787 -0
  28. kdotpy-1.0.0rc3/src/kdotpy/density/__init__.py +56 -0
  29. kdotpy-1.0.0rc3/src/kdotpy/density/base.py +715 -0
  30. kdotpy-1.0.0rc3/src/kdotpy/density/broadening.py +873 -0
  31. kdotpy-1.0.0rc3/src/kdotpy/density/density.py +392 -0
  32. kdotpy-1.0.0rc3/src/kdotpy/density/densitydata.py +822 -0
  33. kdotpy-1.0.0rc3/src/kdotpy/density/densityscale.py +187 -0
  34. kdotpy-1.0.0rc3/src/kdotpy/density/densityz.py +373 -0
  35. kdotpy-1.0.0rc3/src/kdotpy/density/elements.py +463 -0
  36. kdotpy-1.0.0rc3/src/kdotpy/density/intobs.py +159 -0
  37. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/__init__.py +41 -0
  38. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/diagdata.py +2870 -0
  39. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/diagonalization.py +1150 -0
  40. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/diagsolver.py +783 -0
  41. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/feastsolver.py +193 -0
  42. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/lldiagonalization.py +235 -0
  43. kdotpy-1.0.0rc3/src/kdotpy/diagonalization/stitch.py +144 -0
  44. kdotpy-1.0.0rc3/src/kdotpy/doc.py +104 -0
  45. kdotpy-1.0.0rc3/src/kdotpy/docs/helpfile.txt +2321 -0
  46. kdotpy-1.0.0rc3/src/kdotpy/erange.py +166 -0
  47. kdotpy-1.0.0rc3/src/kdotpy/errorhandling.py +78 -0
  48. kdotpy-1.0.0rc3/src/kdotpy/etransform.py +210 -0
  49. kdotpy-1.0.0rc3/src/kdotpy/extrema.py +1600 -0
  50. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/__init__.py +55 -0
  51. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/blocks.py +2035 -0
  52. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/full.py +222 -0
  53. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/hamiltonian.py +806 -0
  54. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/parity.py +200 -0
  55. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/tools.py +103 -0
  56. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/transform.py +659 -0
  57. kdotpy-1.0.0rc3/src/kdotpy/hamiltonian/transformable.py +133 -0
  58. kdotpy-1.0.0rc3/src/kdotpy/hdf5o.py +102 -0
  59. kdotpy-1.0.0rc3/src/kdotpy/integrate.py +135 -0
  60. kdotpy-1.0.0rc3/src/kdotpy/intervaltools.py +118 -0
  61. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-1d.py +268 -0
  62. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-2d.py +373 -0
  63. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-batch.py +85 -0
  64. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-bulk-ll.py +211 -0
  65. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-bulk.py +217 -0
  66. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-compare.py +324 -0
  67. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-config.py +127 -0
  68. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-ll.py +406 -0
  69. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-merge.py +279 -0
  70. kdotpy-1.0.0rc3/src/kdotpy/kdotpy-test.py +410 -0
  71. kdotpy-1.0.0rc3/src/kdotpy/latticetrans.py +340 -0
  72. kdotpy-1.0.0rc3/src/kdotpy/layerstack.py +589 -0
  73. kdotpy-1.0.0rc3/src/kdotpy/lltools.py +153 -0
  74. kdotpy-1.0.0rc3/src/kdotpy/main.py +105 -0
  75. kdotpy-1.0.0rc3/src/kdotpy/materials/__init__.py +43 -0
  76. kdotpy-1.0.0rc3/src/kdotpy/materials/base.py +440 -0
  77. kdotpy-1.0.0rc3/src/kdotpy/materials/default +176 -0
  78. kdotpy-1.0.0rc3/src/kdotpy/materials/initial.py +90 -0
  79. kdotpy-1.0.0rc3/src/kdotpy/materials/materials.py +1086 -0
  80. kdotpy-1.0.0rc3/src/kdotpy/models.py +708 -0
  81. kdotpy-1.0.0rc3/src/kdotpy/momentum.py +3148 -0
  82. kdotpy-1.0.0rc3/src/kdotpy/observables.py +1615 -0
  83. kdotpy-1.0.0rc3/src/kdotpy/parallel.py +586 -0
  84. kdotpy-1.0.0rc3/src/kdotpy/physconst.py +70 -0
  85. kdotpy-1.0.0rc3/src/kdotpy/physparams.py +724 -0
  86. kdotpy-1.0.0rc3/src/kdotpy/phystext.py +319 -0
  87. kdotpy-1.0.0rc3/src/kdotpy/ploto/__init__.py +63 -0
  88. kdotpy-1.0.0rc3/src/kdotpy/ploto/auxil.py +588 -0
  89. kdotpy-1.0.0rc3/src/kdotpy/ploto/colormaps.py +105 -0
  90. kdotpy-1.0.0rc3/src/kdotpy/ploto/colortools.py +886 -0
  91. kdotpy-1.0.0rc3/src/kdotpy/ploto/disp.py +934 -0
  92. kdotpy-1.0.0rc3/src/kdotpy/ploto/dos.py +1256 -0
  93. kdotpy-1.0.0rc3/src/kdotpy/ploto/kdotpy.mplstyle +14 -0
  94. kdotpy-1.0.0rc3/src/kdotpy/ploto/tools.py +1185 -0
  95. kdotpy-1.0.0rc3/src/kdotpy/ploto/toolslegend.py +478 -0
  96. kdotpy-1.0.0rc3/src/kdotpy/ploto/toolstext.py +637 -0
  97. kdotpy-1.0.0rc3/src/kdotpy/ploto/toolsticks.py +265 -0
  98. kdotpy-1.0.0rc3/src/kdotpy/ploto/wf.py +1246 -0
  99. kdotpy-1.0.0rc3/src/kdotpy/postprocess.py +1567 -0
  100. kdotpy-1.0.0rc3/src/kdotpy/potential.py +1057 -0
  101. kdotpy-1.0.0rc3/src/kdotpy/potentialbc.py +317 -0
  102. kdotpy-1.0.0rc3/src/kdotpy/resumetools.py +95 -0
  103. kdotpy-1.0.0rc3/src/kdotpy/selfcon.py +1676 -0
  104. kdotpy-1.0.0rc3/src/kdotpy/spinmat.py +167 -0
  105. kdotpy-1.0.0rc3/src/kdotpy/strain.py +176 -0
  106. kdotpy-1.0.0rc3/src/kdotpy/symbolic.py +1506 -0
  107. kdotpy-1.0.0rc3/src/kdotpy/symmetry.py +280 -0
  108. kdotpy-1.0.0rc3/src/kdotpy/tableo/__init__.py +61 -0
  109. kdotpy-1.0.0rc3/src/kdotpy/tableo/auxil.py +419 -0
  110. kdotpy-1.0.0rc3/src/kdotpy/tableo/disp.py +645 -0
  111. kdotpy-1.0.0rc3/src/kdotpy/tableo/dos.py +345 -0
  112. kdotpy-1.0.0rc3/src/kdotpy/tableo/postwrite.py +252 -0
  113. kdotpy-1.0.0rc3/src/kdotpy/tableo/read.py +218 -0
  114. kdotpy-1.0.0rc3/src/kdotpy/tableo/simple.py +146 -0
  115. kdotpy-1.0.0rc3/src/kdotpy/tableo/tools.py +347 -0
  116. kdotpy-1.0.0rc3/src/kdotpy/tableo/wf.py +514 -0
  117. kdotpy-1.0.0rc3/src/kdotpy/tableo/write.py +322 -0
  118. kdotpy-1.0.0rc3/src/kdotpy/tasks.py +303 -0
  119. kdotpy-1.0.0rc3/src/kdotpy/testselfcon.py +145 -0
  120. kdotpy-1.0.0rc3/src/kdotpy/transitions.py +977 -0
  121. kdotpy-1.0.0rc3/src/kdotpy/types.py +410 -0
  122. kdotpy-1.0.0rc3/src/kdotpy/version.py +61 -0
  123. kdotpy-1.0.0rc3/src/kdotpy/wf.py +271 -0
  124. kdotpy-1.0.0rc3/src/kdotpy/xmlio/__init__.py +45 -0
  125. kdotpy-1.0.0rc3/src/kdotpy/xmlio/read.py +710 -0
  126. kdotpy-1.0.0rc3/src/kdotpy/xmlio/tools.py +253 -0
  127. kdotpy-1.0.0rc3/src/kdotpy/xmlio/write.py +837 -0
@@ -0,0 +1,82 @@
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+ Citation Policy
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+ ===============
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+
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+ If you use kdotpy, and you benefit from this program, we expect that you cite
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+ our work in accordance with the rules of good scientific practice.
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+
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+
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+ > **NOTE**: The article that accompanies the code is currently being prepared. It
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+ may change status from "in preparation" to "preprint" and to a full-fledged
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+ journal publication in the near future. Please take note that the preferred way
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+ of citing kdotpy will change accordingly.
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+
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+
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+ Detailed instructions
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+ ---------------------
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+
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+ - In works in text form, cite the kdotpy project by putting the following
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+ citation in your reference list:
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+
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+ > W. Beugeling, F. Bayer, C. Berger, J. Böttcher, L. Bovkun, C. Fuchs,
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+ M. Hofer, S. Shamim, M. Siebert, L.-X. Wang, E. M. Hankiewicz, T. Kießling,
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+ H. Buhmann, and L. W. Molenkamp,
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+ "kdotpy: k·p theory on a lattice for simulating semiconductor band structures",
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+ arXiv: 2407.xxxxx (2024).
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+
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+ The citation style may be adjusted as to conform with the guidelines of the
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+ publisher. The author list may be abbreviated as
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+ > W. Beugeling et al. (The kdotpy collaboration)
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+
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+ Works in text form include journal articles, preprints, theses, conference
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+ abstracts, conference proceedings, internal reports, and further work similar
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+ to these.
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+
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+ - In works in text form, indicate clearly where kdotpy has been used and which
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+ results have been obtained using kdotpy. In the text, place citation
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+ references in the appropriate places. For figures, it is recommended to add
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+ citation references to the figure captions.
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+
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+ - In presentations, cite kdotpy prominently at least once. The citation style
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+ may be chosen at will, provided that it contains the first author, the name
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+ 'kdotpy', and the publication year. For graphics involving content generated
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+ by or with kdotpy, it is encouraged that you use the kdotpy logo bundled with
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+ the project in the `docs/logo/` directory.
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+
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+ Presentations include oral presentations (in conferences, workshops, seminars,
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+ and alike), lectures, and posters. Abstracts for presentations are considered
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+ works in text form.
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+
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+ - These instructions also apply to results from kdotpy that have been processed
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+ afterwards by some other program and/or tool. In particular, if you generate
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+ graphics using the data files provided by kdotpy, you must also follow the
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+ instructions above.
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+
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+ - For works in text form, it is recommended that you indicate how you used
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+ kdotpy, in particular the command line arguments and configuration settings
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+ being used. Also indicate clearly if substantial processing has been done
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+ afterwards.
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+
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+ Whether this recommendation applies depends on the nature of the work. For
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+ example, for a conference abstract, it is neither customary nor useful to
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+ include such amount of detail.
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+
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+ For written publications such as journal articles, preprints, theses, and
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+ similar works, it is generally advisable to provide these details in an
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+ appendix, supplemental document, methods section, or similar. For submission
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+ of data (encouraged by some journals), it is preferred that you submit at
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+ least the XML data files, as these contain the metadata necessary for
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+ reproducing the results. Submitting (some of) the CSV output files in
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+ addition can also be useful.
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+
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+ BibTeX entry
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+ ------------
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+
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+ You may use the following BibTeX entry until the preprint version appears:
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+ ```
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+ @unpublished{kdotpy2024preprint,
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+ title = {kdotpy: \ensuremath{\mathbf{k}\cdot\mathbf{p}} theory on a lattice for simulating semiconductor band structures},
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+ author = {Wouter Beugeling and Florian Bayer and Christian Berger and Jan B{\"o}ttcher and Leonid Bovkun and Christopher Fuchs and Maximilian Hofer and Saquib Shamim and Moritz Siebert and Li-Xian Wang and Ewelina M. Hankiewicz and Tobias Kie{\ss}ling and Hartmut Buhmann and Laurens W. Molenkamp},
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+ year = {2024},
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+ eprint = {2407.xxxxx}
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+ }
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+ ```
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+ Guidelines for contributors
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+ ===========================
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+
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+ This document summarizes some aspects and core values that the developers on
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+ the kdotpy project are expected to follow. These statements serve to make the
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+ processes of developing software and doing science as smooth and as constructive
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+ as possible.
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+
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+
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+ Contributors
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+ ============
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+
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+ Anyone who is interested in kdotpy is encouraged to contribute by providing
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+ feedback and suggestions, or by actively assisting in writing code, designing
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+ new features, and maintaining the documentation.
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+ The central hub for these activities is the Git repository, but also feedback
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+ by e-mail is welcome.
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+
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+ All contributors are expected to act professionally and responsibly at all
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+ times. In the context of social interaction, it is expected that the guidelines
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+ spelled out by the [Berlin Code of Conduct](https://berlincodeofconduct.org) are
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+ followed. Contributors must also act in line with the generally accepted ideas
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+ of good scientific practice.
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+
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+ All contributors must also respect further applicable laws and regulations,
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+ including, but not limited to:
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+ - The license terms and conditions of kdotpy
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+ - License and/or copyright terms of other works
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+ - The terms and conditions for using the IT infrastructure of the University of
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+ Würzburg, whenever this infrastructure is used
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+
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+ If you detect or suspect a violation of any of the above rules, please report
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+ to the Developer Team as soon as possible. The Developer Team shall handle such
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+ reports confidentially.
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+
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+
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+ Developer Team
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+ ==============
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+
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+ If you wish to become part of the Developer Team, contact us (the existing team)
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+ and let us known how you plan to contribute. When you apply to be a member of
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+ the Developer Team, your application shall be evaluated by the existing team.
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+
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+ Being a developer comes with more responsibilities than 'ordinary' contributors
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+ have. All members of the development team are expected to act in a cooperative
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+ manner and in the spirit of the (longer term) project schedule. For this,
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+ frequent discussions among the developers is essential.
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+
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+
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+ Code contributions: AI tools and copyright
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+ ------------------------------------------
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+
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+ Recently, various AI tools have become available that generate computer code,
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+ among other content like text and images. While these tools may seem useful as
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+ an aid to develop software more efficiently, they are controversial and thus we
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+ strongly discourage their use for the development on kdotpy. Firstly, they may
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+ (sometimes inadvertently) lead to copyright infringement, since it is often
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+ unclear what the source of the generated content is. Secondly, the lack of
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+ transparency of the source of the generated content goes against the principles
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+ of good science as well as those of open source software.
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+
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+ Being part of the kdotpy Developer Team means that you take full responsibility
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+ for the code you contribute and you certify that it does not infringe on others'
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+ intellectual property rights (copyright). The use of AI tools to generate code
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+ for kdotpy is generally not acceptable. If you use significant code fragments or
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+ take inspiration from online sources (e.g., stackoverflow.com), you must include
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+ a comment in your code with a link to the source. (Basic code which is not
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+ considered to be copyrightable is exempt from this requirement.)
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+
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+
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+ Contact
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+ =======
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+
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+ e-mail: kdotpy@uni-wuerzburg.de
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+
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+ website: https://kdotpy.physik.uni-wuerzburg.de
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+
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+ Git repository: https://git.physik.uni-wuerzburg.de/kdotpy/kdotpy