v3.0.5

What's Changed

Features

• Optimized default setting of nbands by @dyzheng in #1582
• Optimize OpenMP support to Force_Stress part in LCAO codes by @Alcanderian in #1559, #1580, #1589, #1594, #1596, #1628, #1635, #1666
• Support GPU Davidson method by @haozhihan in #1566
• Add CUDA/multi-device support for function cal_force_nl by @denghuilu in #1595, #1641, #1653, #1661
• Switch to old convergence criterion for new relaxation scheme by @wenfei-li in #1626
• Add parameter to control HSR printing interval during md by @wenfei-li in #1630
• Support read number of element types from the STRU file.  by @sunliang98 in #1640
• Support K point parallel of Davidson method by @haozhihan in #1645
• EXX numerical type is distinguished by new input parameter "exx_real_number" by @PeizeLin in #1665
• Add i/o & mixing of tau for mGGA by @wenfei-li in #1682
   

Build and Compilation

• Modify codes for compiling with Intel icx by @caic99 in #1575
• Fix Makefile by @Qianruipku in #1634
• Fix: add missed headers for compiling with gcc-12 by @caic99 in #1636
• Build(conda): add DeePKS and Libxc support. by @caic99 in #1637
   

Refactor and Code-cleanup

• Move KEDF of OFDFT to module_hamilt/of_pw by @sunliang98 in #1579
• Remove redundant codes in src_io by @hongriTianqi in #1581, #1624, #1663, #1664, #1679, and by @denghuilu in #1621
• Remove unnecessary device memory operations by @denghuilu in #1620
• Removed unused input parameter tot_magnetization by @wenfei-li in #1651
   

CI and Test coverage

• CI: add vtune into Intel docker image by @caic99 in #1571
• Add e2e tests for vdwd3 and minor clean up by @xinyangd in #1639
• Unit testing for K_Vectors::renew() by @ruiyiQM in #1646
• Add timeout to coverage test command. by @caic99 in #1652
• CI: update vdw3 example by @hongriTianqi in #1654
• CI: update 250_vdw3abc by @hongriTianqi in #1657
• CI: update jd of 250_NO_KP_CR_VDW3ABC by @hongriTianqi in #1660
• Add a unit test for read_kpoints ("Line_Cartesian") by @ruiyiQM in #1675
• Add UT of input by @hongriTianqi in #1683
   

Bug fix

• Fix memory leak in energy_dos by @caic99 in #1576
• Fix the stress calculation in tau_xc for SCAN0 by @ouqi0711 in #1585
• Fix exx + relaxation calculation by @xinyangd in #1593
• Fix: avoid memory leak in Local_Orbital_Charge by @caic99 in #1629
• Fix: stresses are output too close when they are too large by @Qianruipku in #1642
• Fix: symmetry = -1 will lead to unnecessary symmetry operations by @dyzheng in #1648
• Fix : occupation matrix control for DFT+U by @wenfei-li in #1656
• Fix & Perf: wrong sdft and sKG results by @Qianruipku in #1680
• Rearrange output flags for scf and nscf calculation by @hongriTianqi in #1686
   

Documentation

• Add ase doc by @hongriTianqi in #1433
• Update FAQ by @hongriTianqi in #1583
• Update easy_install.md by @xinyangd in #1586
• Update RI related documentation by @xinyangd in #1587
• Update contribution guidelines. by @caic99 in #1590
• Update the default behavior of cal_force and cal_stress by @hongriTianqi in #1622

New Contributors

• @ruiyiQM made their first contribution in #1646

Full Changelog: v3.0.4...v3.0.5