Release v3.0.3 · abacusmodeling/abacus-develop

What's Changed

Feat: NPT ensemble by @YuLiu98 in deepmodeling#1491
Feature : 1. only check relaxation parameters for calculation=relax/cell-relax; 2. differentiates different calculations for timer and title in cal_gint by @wenfei-li in deepmodeling#1485
Feature : a new implementation of (variable cell) relaxation by @wenfei-li in deepmodeling#1464
Feature: add constrained DFT on PW and LCAO code. by @dyzheng in deepmodeling#1530
Feature: Add ofstream ofs_device to record the device information by @denghuilu in deepmodeling#1497
Feature: enable rpa calculation with spin by @Srlive1201 in deepmodeling#1522
Feature: output average iterative diagonalization steps for each electronic step by @dyzheng in deepmodeling#1520
Feature: Support GPU diagHsubspace in CG method by @haozhihan in deepmodeling#1512
Feature: Support GPU workflow for CG method by @denghuilu in deepmodeling#1502
Add a new para esolver_type to specify energy solver by @YuLiu98 in deepmodeling#1475
Add tests and docs for MD by @YuLiu98 in deepmodeling#1504
GPU: Add gpu support for HPsi(npol!=1) by @denghuilu in deepmodeling#1490
GPU: Add multi-device support for psiToRho by @denghuilu in deepmodeling#1501
Merge md line of all esolver_types by @YuLiu98 in deepmodeling#1480
Perf: optimize omp critical sections by @caic99 in deepmodeling#1492

Fix : the tau_th judgement in v_xc_meta by @wenfei-li in deepmodeling#1532
Fix bug of energy level output in TDDFT by @lyb9812 in deepmodeling#1452
fix: delete a redundant keyword in an example INPUT file by @hongriTianqi in deepmodeling#1523
Fix: deliver obvious warning when cannot finding orb file by @hongriTianqi in deepmodeling#1495
Fix: disable setting omp thread automatically by @caic99 in deepmodeling#1496
fix: fix a bug in Nose-Hoover Chain by @YuLiu98 in deepmodeling#1470
fix: modify velocity operator and case 101_PW_15_lowz by @Qianruipku in deepmodeling#1477
Fix: read SPIN_CHG twice in lcao relax when init_chg == file by @YuLiu98 in deepmodeling#1514
Fix: Remove redundant vdw calculations by @xinyangd in deepmodeling#1487
fix: update output of kpoints by @hongriTianqi in deepmodeling#1479
Fix: ut of 283_NO_restart by @hongriTianqi in deepmodeling#1467

Refactor : decouple charge and charge_mixing by @wenfei-li in deepmodeling#1488
refactor : removed globalc::hm and globalc::ufft by @wenfei-li in deepmodeling#1483
refactor: add ncpp in atom_spec.h by @hongriTianqi in deepmodeling#1447
refactor: add read_orb_file function by @hongriTianqi in deepmodeling#1509
Refactor: delete wg and ekb from class wavefunc, only elecstate::ElecState have these two members now by @dyzheng in deepmodeling#1478
Refactor: new potentials submodule in ElecState replacing GlobalC::pot by @dyzheng in deepmodeling#1513
Refactor: remove UnitCell_pseudo class by @hongriTianqi in deepmodeling#1493
Refactor: removed globalc::chr from esolver and module_xc by @wenfei-li in deepmodeling#1507
refactor: update kpoints format by @hongriTianqi in deepmodeling#1474

Build: pin OpenBLAS variant to OpenMP by @caic99 in deepmodeling#1505
CI(cov): set a longer timeout by @caic99 in deepmodeling#1528
CI: add coverage test by @caic99 in deepmodeling#1524
ci: clean redundant files in 282_NO_RPA by @hongriTianqi in deepmodeling#1515
CI: ensuring docker build to use the latest codes by @caic99 in deepmodeling#1498
CI: remove redundant files after integrate test by @hongriTianqi in deepmodeling#1500
CI: update docker at 18:00 daily UTC time by @hongriTianqi in deepmodeling#1489
test: add paths-ignore for docs. by @baixiaokuang in deepmodeling#1518

docs(input): fix a typo in force_thr_ev by @FandosWang in deepmodeling#1510
Docs: add conda install guides by @caic99 in deepmodeling#1511
docs: add online coverage report by @caic99 in deepmodeling#1529
docs: add test coverage report in documentation by @hongriTianqi in deepmodeling#1521
docs: clarify the usage of deepmd by @ouqi0711 in deepmodeling#1516
Docs: fix typo in building PW only varient by @caic99 in deepmodeling#1508
docs: fix typo in documentation by @hongriTianqi in deepmodeling#1526
Docs: unit of initial magnetization is bohr mag. by @dyzheng in deepmodeling#1525

Full Changelog: v3.0.2...v3.0.3