cppe 0.3.3__tar.gz → 0.3.4__tar.gz

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Files changed (1951) hide show
  1. {cppe-0.3.3 → cppe-0.3.4}/PKG-INFO +1 -1
  2. cppe-0.3.4/src/cppe/__init__.py +19 -0
  3. {cppe-0.3.3 → cppe-0.3.4}/src/cppe/_version.py +3 -3
  4. cppe-0.3.3/src/cppe/__init__.py +0 -8
  5. {cppe-0.3.3 → cppe-0.3.4}/.clang-format +0 -0
  6. {cppe-0.3.3 → cppe-0.3.4}/.git_archival.txt +0 -0
  7. {cppe-0.3.3 → cppe-0.3.4}/.gitattributes +0 -0
  8. {cppe-0.3.3 → cppe-0.3.4}/.gitignore +0 -0
  9. {cppe-0.3.3 → cppe-0.3.4}/.gitmodules +0 -0
  10. {cppe-0.3.3 → cppe-0.3.4}/.ycm_extra_conf.py +0 -0
  11. {cppe-0.3.3 → cppe-0.3.4}/CMakeLists.txt +0 -0
  12. {cppe-0.3.3 → cppe-0.3.4}/LICENSE +0 -0
  13. {cppe-0.3.3 → cppe-0.3.4}/README.md +0 -0
  14. {cppe-0.3.3 → cppe-0.3.4}/cmake/compiler_flags/CXXFlags.cmake +0 -0
  15. {cppe-0.3.3 → cppe-0.3.4}/cmake/compiler_flags/Clang.CXX.cmake +0 -0
  16. {cppe-0.3.3 → cppe-0.3.4}/cmake/compiler_flags/GNU.CXX.cmake +0 -0
  17. {cppe-0.3.3 → cppe-0.3.4}/cmake/compiler_flags/Intel.CXX.cmake +0 -0
  18. {cppe-0.3.3 → cppe-0.3.4}/cmake/compiler_flags/MSVC.CXX.cmake +0 -0
  19. {cppe-0.3.3 → cppe-0.3.4}/cmake/downloaded/autocmake_safeguards.cmake +0 -0
  20. {cppe-0.3.3 → cppe-0.3.4}/cmake/downloaded/autocmake_save_flags.cmake +0 -0
  21. {cppe-0.3.3 → cppe-0.3.4}/doc/Makefile +0 -0
  22. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/_r_e_a_d_m_e_8md.xml +0 -0
  23. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_c_p_p_e.xml +0 -0
  24. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_cppe_state.xml +0 -0
  25. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_induced_moments.xml +0 -0
  26. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_multipole.xml +0 -0
  27. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_multipole_expansion.xml +0 -0
  28. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_multipole_fields.xml +0 -0
  29. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_nuclear_fields.xml +0 -0
  30. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_polarizability.xml +0 -0
  31. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_pot_manipulator.xml +0 -0
  32. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_potential.xml +0 -0
  33. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/classlibcppe_1_1_potfile_reader.xml +0 -0
  34. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/combine.xslt +0 -0
  35. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/compound.xsd +0 -0
  36. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/cppe__state_8cc.xml +0 -0
  37. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/cppe__state_8hh.xml +0 -0
  38. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_10e4f7b4cfe79cadc3b1bd1deca3ddf7.xml +0 -0
  39. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_34ef9b77aeabc5ec58939d80c2e43bc3.xml +0 -0
  40. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_4ef915e641514ebc91bdfc914537ff46.xml +0 -0
  41. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_53f1138f3f5c4b11e9518e7b6d18a2eb.xml +0 -0
  42. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_7a6499598ddcfcabe96e224cb4a6d834.xml +0 -0
  43. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_eb05382a6b76d2ee1afeadfd5a23001f.xml +0 -0
  44. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/dir_f98a5f65b8c4f880c583640445bd1dcf.xml +0 -0
  45. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/electric__fields_8cc.xml +0 -0
  46. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/electric__fields_8hh.xml +0 -0
  47. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__fields_8cc.xml +0 -0
  48. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__math_8cc.xml +0 -0
  49. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__molecule_8cc.xml +0 -0
  50. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__multipole_8cc.xml +0 -0
  51. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__options_8cc.xml +0 -0
  52. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__state_8cc.xml +0 -0
  53. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/export__utils_8cc.xml +0 -0
  54. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/index.xml +0 -0
  55. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/index.xsd +0 -0
  56. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/interface_8h.xml +0 -0
  57. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/libcppe_8cc.xml +0 -0
  58. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/libcppe_8hh.xml +0 -0
  59. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/math_8cc.xml +0 -0
  60. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/math_8hh.xml +0 -0
  61. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/md___users_maxscheurer__projects_cppe__r_e_a_d_m_e.xml +0 -0
  62. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/molecule_8hh.xml +0 -0
  63. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/multipole_8cc.xml +0 -0
  64. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/multipole_8hh.xml +0 -0
  65. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/multipole__expansion_8cc.xml +0 -0
  66. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/multipole__expansion_8hh.xml +0 -0
  67. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/namespacegen1int__api.xml +0 -0
  68. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/namespacelibcppe.xml +0 -0
  69. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/namespacelibcppe_1_1_0D27.xml +0 -0
  70. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/namespacepe__variables.xml +0 -0
  71. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/namespacepolarizable__embedding.xml +0 -0
  72. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pe__energies_8cc.xml +0 -0
  73. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pe__energies_8hh.xml +0 -0
  74. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pe__interface_8_f90.xml +0 -0
  75. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pe__options_8hh.xml +0 -0
  76. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pot__manipulation_8cc.xml +0 -0
  77. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pot__manipulation_8hh.xml +0 -0
  78. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/potfile__reader_8cc.xml +0 -0
  79. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/potfile__reader_8hh.xml +0 -0
  80. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/pycppe_8cc.xml +0 -0
  81. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/string__utils_8cc.xml +0 -0
  82. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/string__utils_8hh.xml +0 -0
  83. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_atom.xml +0 -0
  84. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_border_options.xml +0 -0
  85. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_molecule.xml +0 -0
  86. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_pe_energy.xml +0 -0
  87. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_pe_energy_contribution.xml +0 -0
  88. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_pe_options.xml +0 -0
  89. {cppe-0.3.3 → cppe-0.3.4}/doc/doxygen_xml/structlibcppe_1_1_site.xml +0 -0
  90. {cppe-0.3.3 → cppe-0.3.4}/doc/requirements.txt +0 -0
  91. {cppe-0.3.3 → cppe-0.3.4}/doc/source/conf.py +0 -0
  92. {cppe-0.3.3 → cppe-0.3.4}/doc/source/cpp_api.rst +0 -0
  93. {cppe-0.3.3 → cppe-0.3.4}/doc/source/index.rst +0 -0
  94. {cppe-0.3.3 → cppe-0.3.4}/pyproject.toml +0 -0
  95. {cppe-0.3.3 → cppe-0.3.4}/src/CMakeLists.txt +0 -0
  96. {cppe-0.3.3 → cppe-0.3.4}/src/core/CMakeLists.txt +0 -0
  97. {cppe-0.3.3 → cppe-0.3.4}/src/core/bmatrix.cc +0 -0
  98. {cppe-0.3.3 → cppe-0.3.4}/src/core/bmatrix.hh +0 -0
  99. {cppe-0.3.3 → cppe-0.3.4}/src/core/cppe_state.cc +0 -0
  100. {cppe-0.3.3 → cppe-0.3.4}/src/core/cppe_state.hh +0 -0
  101. {cppe-0.3.3 → cppe-0.3.4}/src/core/electric_fields.cc +0 -0
  102. {cppe-0.3.3 → cppe-0.3.4}/src/core/electric_fields.hh +0 -0
  103. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/CMakeLists.txt +0 -0
  104. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/calculate.cc +0 -0
  105. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/calculate.hh +0 -0
  106. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/field_m0.cc +0 -0
  107. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/field_m0.hh +0 -0
  108. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/field_m1.cc +0 -0
  109. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/field_m1.hh +0 -0
  110. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/field_m2.cc +0 -0
  111. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/field_m2.hh +0 -0
  112. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/tree.cc +0 -0
  113. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/tree.hh +0 -0
  114. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/utils.cc +0 -0
  115. {cppe-0.3.3 → cppe-0.3.4}/src/core/fmm/utils.hh +0 -0
  116. {cppe-0.3.3 → cppe-0.3.4}/src/core/math.cc +0 -0
  117. {cppe-0.3.3 → cppe-0.3.4}/src/core/math.hh +0 -0
  118. {cppe-0.3.3 → cppe-0.3.4}/src/core/molecule.hh +0 -0
  119. {cppe-0.3.3 → cppe-0.3.4}/src/core/multipole_expansion.cc +0 -0
  120. {cppe-0.3.3 → cppe-0.3.4}/src/core/multipole_expansion.hh +0 -0
  121. {cppe-0.3.3 → cppe-0.3.4}/src/core/pe_options.hh +0 -0
  122. {cppe-0.3.3 → cppe-0.3.4}/src/core/pot_manipulation.cc +0 -0
  123. {cppe-0.3.3 → cppe-0.3.4}/src/core/pot_manipulation.hh +0 -0
  124. {cppe-0.3.3 → cppe-0.3.4}/src/core/potential.hh +0 -0
  125. {cppe-0.3.3 → cppe-0.3.4}/src/core/potfile_reader.cc +0 -0
  126. {cppe-0.3.3 → cppe-0.3.4}/src/core/potfile_reader.hh +0 -0
  127. {cppe-0.3.3 → cppe-0.3.4}/src/core/tensors/CMakeLists.txt +0 -0
  128. {cppe-0.3.3 → cppe-0.3.4}/src/core/tensors/tensors_autogen.cc +0 -0
  129. {cppe-0.3.3 → cppe-0.3.4}/src/core/tensors/tensors_autogen.hh +0 -0
  130. {cppe-0.3.3 → cppe-0.3.4}/src/core/tensors/tensors_recursive.cc +0 -0
  131. {cppe-0.3.3 → cppe-0.3.4}/src/core/tensors/tensors_recursive.hh +0 -0
  132. {cppe-0.3.3 → cppe-0.3.4}/src/core/tensors.hh +0 -0
  133. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/.gitignore +0 -0
  134. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/.gitlab/issue_templates/Bug Report.md +0 -0
  135. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/.gitlab/issue_templates/Feature Request.md +0 -0
  136. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/.gitlab/merge_request_templates/Merge Request Template.md +0 -0
  137. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/.gitlab-ci.yml +0 -0
  138. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/.hgeol +0 -0
  139. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/CMakeLists.txt +0 -0
  140. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.APACHE +0 -0
  141. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.BSD +0 -0
  142. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.GPL +0 -0
  143. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.LGPL +0 -0
  144. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.MINPACK +0 -0
  145. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.MPL2 +0 -0
  146. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/COPYING.README +0 -0
  147. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/CTestConfig.cmake +0 -0
  148. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/CTestCustom.cmake.in +0 -0
  149. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Cholesky +0 -0
  150. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/CholmodSupport +0 -0
  151. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Core +0 -0
  152. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Dense +0 -0
  153. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Eigen +0 -0
  154. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Eigenvalues +0 -0
  155. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Geometry +0 -0
  156. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Householder +0 -0
  157. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/IterativeLinearSolvers +0 -0
  158. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Jacobi +0 -0
  159. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/KLUSupport +0 -0
  160. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/LU +0 -0
  161. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/MetisSupport +0 -0
  162. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/OrderingMethods +0 -0
  163. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/PaStiXSupport +0 -0
  164. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/PardisoSupport +0 -0
  165. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/QR +0 -0
  166. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/QtAlignedMalloc +0 -0
  167. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SPQRSupport +0 -0
  168. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SVD +0 -0
  169. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/Sparse +0 -0
  170. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SparseCholesky +0 -0
  171. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SparseCore +0 -0
  172. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SparseLU +0 -0
  173. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SparseQR +0 -0
  174. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/StdDeque +0 -0
  175. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/StdList +0 -0
  176. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/StdVector +0 -0
  177. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/SuperLUSupport +0 -0
  178. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/UmfPackSupport +0 -0
  179. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Cholesky/LDLT.h +0 -0
  180. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Cholesky/LLT.h +0 -0
  181. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Cholesky/LLT_LAPACKE.h +0 -0
  182. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/CholmodSupport/CholmodSupport.h +0 -0
  183. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/ArithmeticSequence.h +0 -0
  184. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/Array.h +0 -0
  185. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/ArrayBase.h +0 -0
  186. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/ArrayWrapper.h +0 -0
  187. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/Assign.h +0 -0
  188. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/AssignEvaluator.h +0 -0
  189. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/Assign_MKL.h +0 -0
  190. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/BandMatrix.h +0 -0
  191. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/Eigen/src/Core/Block.h +0 -0
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  1882. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_scan_sycl.cpp +0 -0
  1883. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_shuffling.cpp +0 -0
  1884. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_shuffling_sycl.cpp +0 -0
  1885. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_simple.cpp +0 -0
  1886. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_striding.cpp +0 -0
  1887. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_striding_sycl.cpp +0 -0
  1888. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_sugar.cpp +0 -0
  1889. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_sycl.cpp +0 -0
  1890. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_symmetry.cpp +0 -0
  1891. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_thread_local.cpp +0 -0
  1892. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_thread_pool.cpp +0 -0
  1893. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_trace.cpp +0 -0
  1894. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_uint128.cpp +0 -0
  1895. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_volume_patch.cpp +0 -0
  1896. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/cxx11_tensor_volume_patch_sycl.cpp +0 -0
  1897. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/dgmres.cpp +0 -0
  1898. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/forward_adolc.cpp +0 -0
  1899. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/gmres.cpp +0 -0
  1900. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/idrs.cpp +0 -0
  1901. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/kronecker_product.cpp +0 -0
  1902. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/levenberg_marquardt.cpp +0 -0
  1903. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/matrix_exponential.cpp +0 -0
  1904. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/matrix_function.cpp +0 -0
  1905. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/matrix_functions.h +0 -0
  1906. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/matrix_power.cpp +0 -0
  1907. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/matrix_square_root.cpp +0 -0
  1908. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/minres.cpp +0 -0
  1909. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/mpreal_support.cpp +0 -0
  1910. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/openglsupport.cpp +0 -0
  1911. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/polynomialsolver.cpp +0 -0
  1912. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/polynomialutils.cpp +0 -0
  1913. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/sparse_extra.cpp +0 -0
  1914. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/special_functions.cpp +0 -0
  1915. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/special_packetmath.cpp +0 -0
  1916. {cppe-0.3.3 → cppe-0.3.4}/src/eigen3/unsupported/test/splines.cpp +0 -0
  1917. {cppe-0.3.3 → cppe-0.3.4}/src/libcppe.hh +0 -0
  1918. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/CMakeLists.txt +0 -0
  1919. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_cppe.cc +0 -0
  1920. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_fields.cc +0 -0
  1921. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_fmm.cc +0 -0
  1922. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_math.cc +0 -0
  1923. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_molecule.cc +0 -0
  1924. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_potential.cc +0 -0
  1925. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_state.cc +0 -0
  1926. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_tensors.cc +0 -0
  1927. {cppe-0.3.3 → cppe-0.3.4}/src/python_iface/export_utils.cc +0 -0
  1928. {cppe-0.3.3 → cppe-0.3.4}/src/utils/CMakeLists.txt +0 -0
  1929. {cppe-0.3.3 → cppe-0.3.4}/src/utils/string_utils.cc +0 -0
  1930. {cppe-0.3.3 → cppe-0.3.4}/src/utils/string_utils.hh +0 -0
  1931. {cppe-0.3.3 → cppe-0.3.4}/tests/__init__.py +0 -0
  1932. {cppe-0.3.3 → cppe-0.3.4}/tests/cache.py +0 -0
  1933. {cppe-0.3.3 → cppe-0.3.4}/tests/conftest.py +0 -0
  1934. {cppe-0.3.3 → cppe-0.3.4}/tests/dump_pyscf.py +0 -0
  1935. {cppe-0.3.3 → cppe-0.3.4}/tests/misc.py +0 -0
  1936. {cppe-0.3.3 → cppe-0.3.4}/tests/nilered.hdf5 +0 -0
  1937. {cppe-0.3.3 → cppe-0.3.4}/tests/pna.hdf5 +0 -0
  1938. {cppe-0.3.3 → cppe-0.3.4}/tests/potfiles/fmuls_loprop_solvated_20.txt +0 -0
  1939. {cppe-0.3.3 → cppe-0.3.4}/tests/potfiles/loprop_solvated_20.pot +0 -0
  1940. {cppe-0.3.3 → cppe-0.3.4}/tests/potfiles/make_isopol.py +0 -0
  1941. {cppe-0.3.3 → cppe-0.3.4}/tests/potfiles/pna_6w.pot +0 -0
  1942. {cppe-0.3.3 → cppe-0.3.4}/tests/potfiles/pna_6w_isopol.pot +0 -0
  1943. {cppe-0.3.3 → cppe-0.3.4}/tests/ref_fmm_errors.csv +0 -0
  1944. {cppe-0.3.3 → cppe-0.3.4}/tests/symmetry_helper.py +0 -0
  1945. {cppe-0.3.3 → cppe-0.3.4}/tests/test_fields.py +0 -0
  1946. {cppe-0.3.3 → cppe-0.3.4}/tests/test_fmm.py +0 -0
  1947. {cppe-0.3.3 → cppe-0.3.4}/tests/test_functionality.py +0 -0
  1948. {cppe-0.3.3 → cppe-0.3.4}/tests/test_gradients.py +0 -0
  1949. {cppe-0.3.3 → cppe-0.3.4}/tests/test_math.py +0 -0
  1950. {cppe-0.3.3 → cppe-0.3.4}/tests/test_options.py +0 -0
  1951. {cppe-0.3.3 → cppe-0.3.4}/tests/test_solver.py +0 -0
{cppe-0.3.3 → cppe-0.3.4}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: cppe
3
- Version: 0.3.3
3
+ Version: 0.3.4
4
4
  Summary: C++ and Python library for Polarizable Embedding
5
5
  Author: Peter Reinholdt, Michael F. Herbst, Lori A. Burns
6
6
  Author-Email: Maximilian Scheurer <maximilian.scheurer@iwr.uni-heidelberg.de>
cppe-0.3.4/src/cppe/__init__.py ADDED
@@ -0,0 +1,19 @@
1
+ from .pycppe import *
2
+ from .pycppe import __build_type__, __parallel__
3
+ from .pycppe.tensors import *
4
+
5
+ try:
6
+ from ._version import version as __version__
7
+ except Exception:
8
+ try:
9
+ from importlib.metadata import version as _pkg_version
10
+
11
+ __version__ = _pkg_version("cppe")
12
+ except Exception:
13
+ __version__ = "0+unknown"
14
+
15
+ all = [
16
+ "__build_type__",
17
+ "__parallel__",
18
+ "__version__",
19
+ ]
{cppe-0.3.3 → cppe-0.3.4}/src/cppe/_version.py RENAMED
@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
28
28
  commit_id: COMMIT_ID
29
29
  __commit_id__: COMMIT_ID
30
30
 
31
- __version__ = version = '0.3.3'
32
- __version_tuple__ = version_tuple = (0, 3, 3)
31
+ __version__ = version = '0.3.4'
32
+ __version_tuple__ = version_tuple = (0, 3, 4)
33
33
 
34
- __commit_id__ = commit_id = 'gfef327461'
34
+ __commit_id__ = commit_id = 'g5875554a5'
cppe-0.3.3/src/cppe/__init__.py DELETED
@@ -1,8 +0,0 @@
1
- from .pycppe import *
2
- from .pycppe import __build_type__, __parallel__
3
- from .pycppe.tensors import *
4
-
5
- all = [
6
- "__build_type__",
7
- "__parallel__",
8
- ]
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