v3.0.3

What's Changed

Feature

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

Bug Fix

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

Refactor

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

Test

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

Documentation

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

New Contributors

• @FandosWang made their first contribution in #1510

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