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fix(pw): sync ROCm DeltaSpin Pauli-y force/stress signs with CPU and … Container #3937: Commit 870ce15 pushed by mohanchen
37m 1s develop
develop
37m 1s
Tests: Unify CPU/GPU RT-TDDFT cases (#8132) Container #3936: Commit 8367639 pushed by mohanchen
2m 25s develop
develop
2m 25s
Feature/Refactor: Support init_vecpot and out_vecpot in PW RT-TDD… Container #3935: Commit 394902f pushed by mohanchen
53m 53s develop
develop
53m 53s
Fix PW DeltaSpin Pauli-y stress signs on CPU and CUDA (#8125) Container #3934: Commit 457d9dd pushed by mohanchen
39m 5s develop
develop
39m 5s
Fix: use consistent AO radial spline values and derivatives (#8119) Container #3933: Commit cd2c7ce pushed by mohanchen
46m 35s develop
develop
46m 35s
Feature: point-counter-charge correction (#8075) Container #3932: Commit 16097d2 pushed by mohanchen
25m 17s develop
develop
25m 17s
refactor(ofdft): split Manager initialization and test dispatch (#8123) Container #3931: Commit ca349d4 pushed by mohanchen
36m 7s develop
develop
36m 7s
Fix numerical instability in D3 reference-weight derivatives (#8103) Container #3930: Commit 403a40c pushed by mohanchen
2m 50s develop
develop
2m 50s
fix(pw): correct DeltaSpin Pauli-y onsite force signs (#8122) Container #3929: Commit 2cff4f5 pushed by mohanchen
6m 6s develop
develop
6m 6s
fix: restore product-rule factor in LCAO DeltaSpin forces (#8117) Container #3928: Commit f8118a0 pushed by mohanchen
1h 7m 13s develop
develop
1h 7m 13s
Container Container #3927: by mohanchen
2m 12s develop
develop
2m 12s
refactor(parallel_grid): pass KPAR into z_distribution as a parameter… Container #3926: Commit 7e03609 pushed by mohanchen
26m 41s develop
develop
26m 41s
refactor(deltaspin): encapsulate ScState lambda and Mi (#8112) Container #3925: Commit f834ec6 pushed by mohanchen
22s develop
develop
22s
refactor(ofdft): use vectors in KEDF_vW and add TF unit tests (#8118) Container #3924: Commit 54ede86 pushed by mohanchen
2m 3s develop
develop
2m 3s
Fix #8078: Refactor: remove the UnitCell Statistics layer and flatten… Container #3923: Commit 6fb3af3 pushed by mohanchen
52s develop
develop
52s
refactor(deltaspin): split lambda loop diagnostics and add ScState te… Container #3922: Commit 15feb6a pushed by mohanchen
57m 54s develop
develop
57m 54s
Fix part of 6608: Make IO output self-describing: running-log message… Container #3921: Commit 53a0386 pushed by mohanchen
9m 34s develop
develop
9m 34s
refactor(ofdft): replace raw kernel_ pointers with std::vector in KED… Container #3920: Commit 17a7140 pushed by mohanchen
1h 1m 34s develop
develop
1h 1m 34s
refactor(cell): split unitcell.cpp into index/stats/setup files (#8115) Container #3919: Commit 1988c0a pushed by mohanchen
5m 29s develop
develop
5m 29s
fix(esolver): sort DeePMD MD neighbors by distance (#8104) Container #3918: Commit f2160f6 pushed by mohanchen
59m 16s develop
develop
59m 16s
fix: prevent integer overflow in Psi offsets (#8107) Container #3917: Commit fc16d95 pushed by mohanchen
3m 57s develop
develop
3m 57s
refactor(cell): replace new[]/delete[] with std::vector in Symmetry (… Container #3916: Commit e9424f2 pushed by mohanchen
2m 41s develop
develop
2m 41s
Fix divergent energies during EXX cell relaxation (#8099) Container #3915: Commit 88947f5 pushed by mohanchen
9m 23s develop
develop
9m 23s
Fix: Output dipole moments in Cartesian coordinates for arbitrary lat… Container #3914: Commit 2b1f41e pushed by mohanchen
14m 23s develop
develop
14m 23s
Refactor Parallel_Grid::init into serial/parallel subroutines (#8111) Container #3913: Commit 21eb4a9 pushed by mohanchen
2m 59s develop
develop
2m 59s