v3.9.0.6
What's Changed
Feature
- Feature: Support
cubeformat 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_printwithout_pchgand update related codes and docs by @AsTonyshment in #6211 - Fix: Fix minor
INPUTparameter abuse inget_wfCI/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
- Update version.h (v3.9.0.5) by @haozhihan in #6209
- bump version to 3.9.0.6 by @denghuilu in #6239
Full Changelog: v3.9.0.5...v3.9.0.6-patch