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v3.9.0.6

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@denghuilu denghuilu released this 03 Jun 07:50
· 226 commits to develop since this release
466d3ce

What's Changed

Feature

  • Feature: Support cube format real-space wave function output for Plane Wave basis set by @AsTonyshment in #6217
  • Update the output and readin of electronic wave functions in plane wave basis set by @mohanchen in #6223
  • Update the output filenames when out_wfc_lcao turns on by @mohanchen in #6205
  • Reactor FFT format and add RAII for resource handler by @A-006 in #6156

Fix

  • Fix: correct the names of ut generated temp files in std::remove func by @kirk0830 in #6208
  • Fix: Replace out-dated parameter bands_to_print with out_pchg and update related codes and docs by @AsTonyshment in #6211
  • Fix: Fix minor INPUT parameter abuse in get_wf CI/CD test by @AsTonyshment in #6215
  • Resolve the segmentation fault occurring in the pw float implementation by @A-006 in #6130
  • fix a bug, when out_chg becomes 2, the read in function fails by @mohanchen in #6235
  • Fix: if restart but can't find Hexx files, warning and run as usual (automatically initialized the density) by @xuan112358 in #6194

Refactor

  • Refactor: delete paw code, will add back the paw code with a better plan. by @haozhihan in #6225

Test

  • [Test] Separate unit test for module_base as an example by @Critsium-xy in #6197
  • [Test] Add RT-TDDFT GPU integrate tests and fix some related bugs/typos by @AsTonyshment in #6201
  • [Test] Make tests in module_io, module_hsolver and module_cell indenpendent by @Critsium-xy in #6218
  • [Test] Make tests in Module_Psi, Module_MD and Module_RI indenpendent by @Critsium-xy in #6232
  • [Test] Add tests in subdirectories to its module by @Critsium-xy in #6231

Version Updates

Full Changelog: v3.9.0.5...v3.9.0.6-patch