Release v3.0.5 · abacusmodeling/abacus-develop

What's Changed

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

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

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

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

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

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

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