phono3py 3.1.2__tar.gz → 3.2.0__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 (235) hide show
  1. {phono3py-3.1.2/phono3py.egg-info → phono3py-3.2.0}/PKG-INFO +2 -2
  2. {phono3py-3.1.2 → phono3py-3.2.0}/README.md +19 -19
  3. phono3py-3.2.0/__nanoversion__.txt +1 -0
  4. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/api_phono3py.py +440 -175
  5. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/base.py +21 -1
  6. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/direct_solution.py +5 -1
  7. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/rta.py +2 -2
  8. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/utils.py +6 -7
  9. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/create_force_constants.py +180 -67
  10. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/create_supercells.py +10 -0
  11. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/load.py +116 -136
  12. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/phono3py_argparse.py +40 -1
  13. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/phono3py_script.py +17 -4
  14. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/settings.py +18 -1
  15. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/show_log.py +3 -2
  16. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/file_IO.py +18 -10
  17. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/interface/calculator.py +0 -1
  18. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/interface/fc_calculator.py +28 -1
  19. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/interface/phono3py_yaml.py +7 -6
  20. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/grid.py +1 -0
  21. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/displacement_fc3.py +6 -8
  22. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/fc3.py +29 -29
  23. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/gruneisen.py +2 -4
  24. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/imag_self_energy.py +6 -1
  25. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/interaction.py +18 -3
  26. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/joint_dos.py +19 -12
  27. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/real_self_energy.py +15 -15
  28. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/spectral_function.py +2 -2
  29. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/triplets.py +4 -3
  30. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/version.py +1 -1
  31. {phono3py-3.1.2 → phono3py-3.2.0/phono3py.egg-info}/PKG-INFO +2 -2
  32. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py.egg-info/SOURCES.txt +1 -0
  33. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py.egg-info/requires.txt +1 -1
  34. phono3py-3.2.0/pyproject.toml +19 -0
  35. {phono3py-3.1.2 → phono3py-3.2.0}/scripts/phono3py-coleigplot +9 -1
  36. {phono3py-3.1.2 → phono3py-3.2.0}/scripts/phono3py-kdeplot +6 -7
  37. {phono3py-3.1.2 → phono3py-3.2.0}/setup.py +3 -3
  38. {phono3py-3.1.2 → phono3py-3.2.0}/test/api/test_api_phono3py.py +40 -0
  39. {phono3py-3.1.2 → phono3py-3.2.0}/test/conductivity/test_kappa_RTA.py +0 -1
  40. {phono3py-3.1.2 → phono3py-3.2.0}/test/conductivity/test_kappa_RTA_Wigner.py +0 -1
  41. {phono3py-3.1.2 → phono3py-3.2.0}/test/conftest.py +11 -1
  42. {phono3py-3.1.2 → phono3py-3.2.0}/test/cui/test_phono3py_load_script.py +1 -0
  43. {phono3py-3.1.2 → phono3py-3.2.0}/test/other/test_kaccum.py +1 -0
  44. phono3py-3.2.0/test/phono3py_params_MgO-222rd-444rd.yaml.xz +0 -0
  45. {phono3py-3.1.2 → phono3py-3.2.0}/test/sscha/test_sscha.py +0 -5
  46. phono3py-3.1.2/__nanoversion__.txt +0 -1
  47. phono3py-3.1.2/pyproject.toml +0 -14
  48. {phono3py-3.1.2 → phono3py-3.2.0}/LICENSE +0 -0
  49. {phono3py-3.1.2 → phono3py-3.2.0}/MANIFEST.in +0 -0
  50. {phono3py-3.1.2 → phono3py-3.2.0}/c/_phono3py.c +0 -0
  51. {phono3py-3.1.2 → phono3py-3.2.0}/c/_phononcalc.c +0 -0
  52. {phono3py-3.1.2 → phono3py-3.2.0}/c/bzgrid.c +0 -0
  53. {phono3py-3.1.2 → phono3py-3.2.0}/c/bzgrid.h +0 -0
  54. {phono3py-3.1.2 → phono3py-3.2.0}/c/collision_matrix.c +0 -0
  55. {phono3py-3.1.2 → phono3py-3.2.0}/c/collision_matrix.h +0 -0
  56. {phono3py-3.1.2 → phono3py-3.2.0}/c/dynmat.c +0 -0
  57. {phono3py-3.1.2 → phono3py-3.2.0}/c/dynmat.h +0 -0
  58. {phono3py-3.1.2 → phono3py-3.2.0}/c/fc3.c +0 -0
  59. {phono3py-3.1.2 → phono3py-3.2.0}/c/fc3.h +0 -0
  60. {phono3py-3.1.2 → phono3py-3.2.0}/c/grgrid.c +0 -0
  61. {phono3py-3.1.2 → phono3py-3.2.0}/c/grgrid.h +0 -0
  62. {phono3py-3.1.2 → phono3py-3.2.0}/c/gridsys.c +0 -0
  63. {phono3py-3.1.2 → phono3py-3.2.0}/c/gridsys.h +0 -0
  64. {phono3py-3.1.2 → phono3py-3.2.0}/c/imag_self_energy_with_g.c +0 -0
  65. {phono3py-3.1.2 → phono3py-3.2.0}/c/imag_self_energy_with_g.h +0 -0
  66. {phono3py-3.1.2 → phono3py-3.2.0}/c/interaction.c +0 -0
  67. {phono3py-3.1.2 → phono3py-3.2.0}/c/interaction.h +0 -0
  68. {phono3py-3.1.2 → phono3py-3.2.0}/c/isotope.c +0 -0
  69. {phono3py-3.1.2 → phono3py-3.2.0}/c/isotope.h +0 -0
  70. {phono3py-3.1.2 → phono3py-3.2.0}/c/lagrid.c +0 -0
  71. {phono3py-3.1.2 → phono3py-3.2.0}/c/lagrid.h +0 -0
  72. {phono3py-3.1.2 → phono3py-3.2.0}/c/lapack_wrapper.c +0 -0
  73. {phono3py-3.1.2 → phono3py-3.2.0}/c/lapack_wrapper.h +0 -0
  74. {phono3py-3.1.2 → phono3py-3.2.0}/c/niggli.c +0 -0
  75. {phono3py-3.1.2 → phono3py-3.2.0}/c/niggli.h +0 -0
  76. {phono3py-3.1.2 → phono3py-3.2.0}/c/phono3py.c +0 -0
  77. {phono3py-3.1.2 → phono3py-3.2.0}/c/phono3py.h +0 -0
  78. {phono3py-3.1.2 → phono3py-3.2.0}/c/phonoc_array.h +0 -0
  79. {phono3py-3.1.2 → phono3py-3.2.0}/c/phonoc_const.h +0 -0
  80. {phono3py-3.1.2 → phono3py-3.2.0}/c/phonoc_utils.c +0 -0
  81. {phono3py-3.1.2 → phono3py-3.2.0}/c/phonoc_utils.h +0 -0
  82. {phono3py-3.1.2 → phono3py-3.2.0}/c/phonon.c +0 -0
  83. {phono3py-3.1.2 → phono3py-3.2.0}/c/phonon.h +0 -0
  84. {phono3py-3.1.2 → phono3py-3.2.0}/c/phononcalc.c +0 -0
  85. {phono3py-3.1.2 → phono3py-3.2.0}/c/phononcalc.h +0 -0
  86. {phono3py-3.1.2 → phono3py-3.2.0}/c/pp_collision.c +0 -0
  87. {phono3py-3.1.2 → phono3py-3.2.0}/c/pp_collision.h +0 -0
  88. {phono3py-3.1.2 → phono3py-3.2.0}/c/real_self_energy.c +0 -0
  89. {phono3py-3.1.2 → phono3py-3.2.0}/c/real_self_energy.h +0 -0
  90. {phono3py-3.1.2 → phono3py-3.2.0}/c/real_to_reciprocal.c +0 -0
  91. {phono3py-3.1.2 → phono3py-3.2.0}/c/real_to_reciprocal.h +0 -0
  92. {phono3py-3.1.2 → phono3py-3.2.0}/c/reciprocal_to_normal.c +0 -0
  93. {phono3py-3.1.2 → phono3py-3.2.0}/c/reciprocal_to_normal.h +0 -0
  94. {phono3py-3.1.2 → phono3py-3.2.0}/c/snf3x3.c +0 -0
  95. {phono3py-3.1.2 → phono3py-3.2.0}/c/snf3x3.h +0 -0
  96. {phono3py-3.1.2 → phono3py-3.2.0}/c/tetrahedron_method.c +0 -0
  97. {phono3py-3.1.2 → phono3py-3.2.0}/c/tetrahedron_method.h +0 -0
  98. {phono3py-3.1.2 → phono3py-3.2.0}/c/triplet.c +0 -0
  99. {phono3py-3.1.2 → phono3py-3.2.0}/c/triplet.h +0 -0
  100. {phono3py-3.1.2 → phono3py-3.2.0}/c/triplet_grid.c +0 -0
  101. {phono3py-3.1.2 → phono3py-3.2.0}/c/triplet_grid.h +0 -0
  102. {phono3py-3.1.2 → phono3py-3.2.0}/c/triplet_iw.c +0 -0
  103. {phono3py-3.1.2 → phono3py-3.2.0}/c/triplet_iw.h +0 -0
  104. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/BORN +0 -0
  105. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/FORCES_FC2 +0 -0
  106. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/FORCES_FC3.lzma +0 -0
  107. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/POSCAR-unitcell +0 -0
  108. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/README.md +0 -0
  109. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/phono3py_disp.yaml +0 -0
  110. {phono3py-3.1.2 → phono3py-3.2.0}/example/AlN-LDA/phono3py_disp_dimfc2.yaml +0 -0
  111. {phono3py-3.1.2 → phono3py-3.2.0}/example/NaCl-alm/README.md +0 -0
  112. {phono3py-3.1.2 → phono3py-3.2.0}/example/NaCl-alm/phono3py_params_NaCl222.yaml.xz +0 -0
  113. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/FORCES_FC2 +0 -0
  114. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/FORCES_FC3 +0 -0
  115. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/README +0 -0
  116. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/TEMPLATE +0 -0
  117. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/TEMPLATE3 +0 -0
  118. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/crystal.o +0 -0
  119. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-CRYSTAL/outputs.tar.gz +0 -0
  120. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-LDA/FORCES_FC3 +0 -0
  121. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-LDA/POSCAR-unitcell +0 -0
  122. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-LDA/README.md +0 -0
  123. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-LDA/phono3py_disp.yaml +0 -0
  124. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-LDA/vasprun_xmls.tar.lzma +0 -0
  125. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBE/FORCES_FC3 +0 -0
  126. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBE/POSCAR-unitcell +0 -0
  127. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBE/README.md +0 -0
  128. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBE/phono3py_disp.yaml +0 -0
  129. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBE/vasprun_xmls.tar.lzma +0 -0
  130. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/FORCES_FC3 +0 -0
  131. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/POSCAR-unitcell +0 -0
  132. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/README.md +0 -0
  133. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/Si-band-DOS.png +0 -0
  134. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/Si-kaccum.png +0 -0
  135. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/Si.py +0 -0
  136. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/phono3py_disp.yaml +0 -0
  137. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/phono3py_disp_dimfc2.yaml +0 -0
  138. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/vasprun_xml_fc2/disp-fc2-00001/INCAR +0 -0
  139. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/vasprun_xml_fc2/disp-fc2-00001/POSCAR +0 -0
  140. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/vasprun_xml_fc2/disp-fc2-00001/vasprun.xml +0 -0
  141. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-PBEsol/vasprun_xmls.tar.lzma +0 -0
  142. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-QE/FORCES_FC3 +0 -0
  143. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-QE/README.md +0 -0
  144. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-QE/Si.in +0 -0
  145. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-QE/phono3py_disp.yaml +0 -0
  146. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-QE/supercell_out.tar.lzma +0 -0
  147. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-TURBOMOLE/FORCES_FC2 +0 -0
  148. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-TURBOMOLE/FORCES_FC3 +0 -0
  149. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-TURBOMOLE/README +0 -0
  150. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-TURBOMOLE/control +0 -0
  151. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-TURBOMOLE/coord +0 -0
  152. {phono3py-3.1.2 → phono3py-3.2.0}/example/Si-TURBOMOLE/outputs.tar.gz +0 -0
  153. {phono3py-3.1.2 → phono3py-3.2.0}/example/Wigner_La2Zr2O7/BORN +0 -0
  154. {phono3py-3.1.2 → phono3py-3.2.0}/example/Wigner_La2Zr2O7/POSCAR +0 -0
  155. {phono3py-3.1.2 → phono3py-3.2.0}/example/Wigner_La2Zr2O7/command.sh +0 -0
  156. {phono3py-3.1.2 → phono3py-3.2.0}/example/Wigner_La2Zr2O7/fc2.hdf5 +0 -0
  157. {phono3py-3.1.2 → phono3py-3.2.0}/example/Wigner_La2Zr2O7/kappa-m191919.hdf5 +0 -0
  158. {phono3py-3.1.2 → phono3py-3.2.0}/example/Wigner_La2Zr2O7/tc_La2Zr2O7.out.xz +0 -0
  159. {phono3py-3.1.2 → phono3py-3.2.0}/example/zb-ZnTe-PBEsol/README.md +0 -0
  160. {phono3py-3.1.2 → phono3py-3.2.0}/example/zb-ZnTe-PBEsol/launch_phono3py_ZnTe_PBEsol_222.py +0 -0
  161. {phono3py-3.1.2 → phono3py-3.2.0}/example/zb-ZnTe-PBEsol/phono3py_params_ZnTe.yaml.xz +0 -0
  162. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/__init__.py +0 -0
  163. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/api_isotope.py +0 -0
  164. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/api_jointdos.py +1 -1
  165. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/__init__.py +0 -0
  166. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/kubo.py +0 -0
  167. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/conductivity/wigner.py +0 -0
  168. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/__init__.py +0 -0
  169. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/create_force_sets.py +0 -0
  170. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/kaccum_script.py +0 -0
  171. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/cui/triplets_info.py +1 -1
  172. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/interface/__init__.py +0 -0
  173. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/interface/alm.py +0 -0
  174. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/other/__init__.py +0 -0
  175. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/other/isotope.py +0 -0
  176. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/other/kaccum.py +0 -0
  177. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/other/tetrahedron_method.py +0 -0
  178. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/__init__.py +0 -0
  179. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/func.py +0 -0
  180. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/group_velocity_matrix.py +0 -0
  181. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/heat_capacity_matrix.py +0 -0
  182. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/solver.py +0 -0
  183. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon/velocity_operator.py +0 -0
  184. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/__init__.py +0 -0
  185. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/collision_matrix.py +0 -0
  186. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/dataset.py +0 -0
  187. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/real_to_reciprocal.py +0 -0
  188. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/phonon3/reciprocal_to_normal.py +0 -0
  189. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/sscha/__init__.py +0 -0
  190. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py/sscha/sscha.py +0 -0
  191. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py.egg-info/dependency_links.txt +0 -0
  192. {phono3py-3.1.2 → phono3py-3.2.0}/phono3py.egg-info/top_level.txt +0 -0
  193. {phono3py-3.1.2 → phono3py-3.2.0}/scripts/phono3py +0 -0
  194. {phono3py-3.1.2 → phono3py-3.2.0}/scripts/phono3py-kaccum +0 -0
  195. {phono3py-3.1.2 → phono3py-3.2.0}/scripts/phono3py-load +0 -0
  196. {phono3py-3.1.2 → phono3py-3.2.0}/setup.cfg +0 -0
  197. {phono3py-3.1.2 → phono3py-3.2.0}/test/AgNO2_cell.yaml +0 -0
  198. {phono3py-3.1.2 → phono3py-3.2.0}/test/BORN_NaCl +0 -0
  199. {phono3py-3.1.2 → phono3py-3.2.0}/test/FORCES_FC3_si_pbesol +0 -0
  200. {phono3py-3.1.2 → phono3py-3.2.0}/test/FORCE_SETS_NaCl +0 -0
  201. {phono3py-3.1.2 → phono3py-3.2.0}/test/Si-111-222-fd.tar.xz +0 -0
  202. {phono3py-3.1.2 → phono3py-3.2.0}/test/Si-111-222-rd.tar.xz +0 -0
  203. {phono3py-3.1.2 → phono3py-3.2.0}/test/conductivity/__init__.py +0 -0
  204. {phono3py-3.1.2 → phono3py-3.2.0}/test/conductivity/test_kappa_LBTE.py +0 -0
  205. {phono3py-3.1.2 → phono3py-3.2.0}/test/conductivity/test_kappa_LBTE_Wigner.py +0 -0
  206. {phono3py-3.1.2 → phono3py-3.2.0}/test/cui/phono3py_params-qe-Si222.yaml.xz +0 -0
  207. {phono3py-3.1.2 → phono3py-3.2.0}/test/file_IO/test_file_IO.py +0 -0
  208. {phono3py-3.1.2 → phono3py-3.2.0}/test/interface/test_phono3py_yaml.py +0 -0
  209. {phono3py-3.1.2 → phono3py-3.2.0}/test/other/__init__.py +0 -0
  210. {phono3py-3.1.2 → phono3py-3.2.0}/test/other/test_isotope.py +0 -0
  211. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params-Si111-rd.yaml.xz +0 -0
  212. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_AlN332.yaml.xz +0 -0
  213. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_NaCl111.yaml +0 -0
  214. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_NaCl222.yaml.xz +0 -0
  215. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_Si-111-222-fd.yaml.xz +0 -0
  216. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_Si-111-222-rd.yaml.xz +0 -0
  217. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_Si-111-222.yaml +0 -0
  218. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_params_Si111.yaml +0 -0
  219. {phono3py-3.1.2 → phono3py-3.2.0}/test/phono3py_si_pbesol.yaml +0 -0
  220. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon/__init__.py +0 -0
  221. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon/test_grid.py +0 -0
  222. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon/test_velocity_operator.py +0 -0
  223. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/__init__.py +0 -0
  224. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_displacements.py +0 -0
  225. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_fc3.py +0 -0
  226. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_imag_self_energy.py +0 -0
  227. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_interaction.py +0 -0
  228. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_joint_dos.py +1 -1
  229. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_real_self_energy.py +0 -0
  230. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_spectral_function.py +0 -0
  231. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonon3/test_triplets.py +1 -1
  232. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonopy_disp_NaCl.yaml +0 -0
  233. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonopy_params-Si111-iterha.yaml.gz +0 -0
  234. {phono3py-3.1.2 → phono3py-3.2.0}/test/phonopy_params_Si.yaml +0 -0
  235. {phono3py-3.1.2 → phono3py-3.2.0}/test/sscha/__init__.py +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: phono3py
3
- Version: 3.1.2
3
+ Version: 3.2.0
4
4
  Summary: This is the phono3py module.
5
5
  Home-page: http://phonopy.github.io/phono3py/
6
6
  Author: Atsushi Togo
@@ -14,4 +14,4 @@ Requires-Dist: PyYAML>=5.3
14
14
  Requires-Dist: matplotlib>=2.2.2
15
15
  Requires-Dist: h5py>=3.0
16
16
  Requires-Dist: spglib>=2.0
17
- Requires-Dist: phonopy<2.25,>=2.24
17
+ Requires-Dist: phonopy<2.26,>=2.25
@@ -6,14 +6,20 @@
6
6
 
7
7
  # phono3py
8
8
 
9
- A simulation package of phonon-phonon interaction related properties. Phono3py
10
- user documentation is found at http://phonopy.github.io/phono3py/.
9
+ A simulation package of phonon-phonon interaction related properties mainly
10
+ written in python. Phono3py user documentation is found at
11
+ http://phonopy.github.io/phono3py/.
11
12
 
12
13
  ## Mailing list for questions
13
14
 
14
15
  Usual phono3py questions should be sent to phonopy mailing list
15
16
  (https://sourceforge.net/p/phonopy/mailman/).
16
17
 
18
+ ## Dependency
19
+
20
+ See `requirements.txt`. Optionally `symfc` and `scipy` are required
21
+ for using additional features.
22
+
17
23
  ## Development
18
24
 
19
25
  The development of phono3py is managed on the `develop` branch of github
@@ -21,26 +27,19 @@ phono3py repository.
21
27
 
22
28
  - Github issues is the place to discuss about phono3py issues.
23
29
  - Github pull request is the place to request merging source code.
24
- - Python 3.7 is the minimum requirement.
25
- - Formatting is written in `pyproject.toml`.
26
- - Not strictly, but VSCode's `settings.json` may be written like
30
+ - Formatting rules are found in `pyproject.toml`.
31
+ - Not strictly, but VSCode's `settings.json` may be written like below
27
32
 
28
33
  ```json
29
- "python.linting.flake8Enabled": true,
30
- "python.linting.flake8Args": ["--max-line-length=88", "--ignore=E203,W503"],
31
- "python.linting.enabled": true,
32
- "python.linting.pylintEnabled": false,
33
- "python.linting.mypyEnabled": true,
34
- "python.linting.pycodestyleEnabled": false,
35
- "python.linting.pydocstyleEnabled": true,
36
- "python.formatting.provider": "black",
37
- "python.formatting.blackArgs": ["--line-length=88"],
38
- "python.sortImports.args": ["--profile", "black"],
34
+ "ruff.lint.args": [
35
+ "--config=${workspaceFolder}/pyproject.toml",
36
+ ],
39
37
  "[python]": {
38
+ "editor.defaultFormatter": "charliermarsh.ruff",
40
39
  "editor.codeActionsOnSave": {
41
- "source.organizeImports": true
42
- },
43
- }
40
+ "source.organizeImports": "explicit"
41
+ }
42
+ },
44
43
  ```
45
44
 
46
45
  - Use of pre-commit (https://pre-commit.com/) is encouraged.
@@ -57,7 +56,8 @@ stored in `doc` directory. Please see how to write the documentation at
57
56
 
58
57
  ## How to run tests
59
58
 
60
- You need pytest. At home directory of phono3py after setup,
59
+ Tests are written using pytest. To run tests, pytest has to be installed. The
60
+ tests can be run by
61
61
 
62
62
  ```bash
63
63
  % pytest
@@ -0,0 +1 @@
1
+ 3.2.0