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Refactor: Remove some files in DeePKS and add some features. (#6065) Container #2593: Commit 391b41b pushed by mohanchen
1h 12m 48s develop
develop
1h 12m 48s
Feature&Docs: support the indent control on FmtTable (#6055) Container #2592: Commit 4adc91b pushed by mohanchen
59m 18s develop
develop
59m 18s
Feature: write Vxc(R) (#6061) Container #2591: Commit 2e13f9f pushed by mohanchen
1h 0m 2s develop
develop
1h 0m 2s
Fix: nan values in LCAO band-decomposed charge density (get_pchg) (#6… Container #2590: Commit cdc88cf pushed by mohanchen
1h 0m 40s develop
develop
1h 0m 40s
Refactor: set dm_to_rho as a new esolver (#6059) Container #2589: Commit ef61f00 pushed by mohanchen
44m 52s develop
develop
44m 52s
Update output formats in running.log (#6053) Container #2588: Commit e119b1f pushed by Qianruipku
44m 37s develop
develop
44m 37s
[Toolchain] pack-run and package url (#6051) Container #2587: Commit c1c0b0b pushed by mohanchen
53m 24s develop
develop
53m 24s
Refactor symmetr.cpp, update some output formats in surfchem, etc. (#… Container #2586: Commit 239cc0a pushed by mohanchen
44m 13s develop
develop
44m 13s
Reopen unit test for DeePKS multi-k case. (#6039) Container #2585: Commit 924d29d pushed by mohanchen
1h 2m 18s develop
develop
1h 2m 18s
Add templates for recip_to_real in the pw_basis (#6023) Container #2584: Commit 2610f1e pushed by mohanchen
1h 48m 21s develop
develop
1h 48m 21s
Fix: add the print header for cusolvermp in scf info (#6038) Container #2583: Commit d591a60 pushed by mohanchen
1h 52m 6s develop
develop
1h 52m 6s
Fix: DFT+U force&stress with of some elements are -1 (#6049) Container #2582: Commit bbc0a91 pushed by mohanchen
1h 38m 15s develop
develop
1h 38m 15s
directly enter exx loop when init_wfc=file (#6019) Container #2581: Commit 0ec187d pushed by mohanchen
44m 25s develop
develop
44m 25s
Fix: Enable EXX PW ACE only when separate_loop is on (#6043) Container #2580: Commit d749424 pushed by mohanchen
58m 6s develop
develop
58m 6s
Feature: Make sKG support GPU (#6046) Container #2579: Commit 6b7796f pushed by mohanchen
44m 12s develop
develop
44m 12s
add LBFGS method (#6005) Container #2578: Commit 2b23c18 pushed by mohanchen
50m 14s develop
develop
50m 14s
Optimize: Compilation time of vdwd3_autoset_xcparam.cpp (#6042) Container #2577: Commit eef959d pushed by mohanchen
1h 9m 20s develop
develop
1h 9m 20s
exclude toolchain/install/ in .gitignore after toolchain run (#6033) Container #2576: Commit 7e4d663 pushed by mohanchen
53m 58s develop
develop
53m 58s
Fix: Angular momentum quantum number check in reading SOC pseudopot f… Container #2575: Commit 28a3540 pushed by mohanchen
53m 7s develop
develop
53m 7s
Add two LCAO base group GPU version compilation options in toolchain … Container #2574: Commit 76af832 pushed by mohanchen
55m 51s develop
develop
55m 51s
Update latest Intel oneAPI default compiler for cxx (#6035) Container #2573: Commit 65171f9 pushed by mohanchen
44m 18s develop
develop
44m 18s
Fix: Enhance the warning message when the XC name cannot be recognize… Container #2572: Commit fa3b783 pushed by mohanchen
1h 0m 46s develop
develop
1h 0m 46s
Fix: calculate magnetic moments with onsite_radius>0 (#6024) Container #2571: Commit bc05444 pushed by mohanchen
44m 40s develop
develop
44m 40s
Add genelpa warning if matrix is not positive definite (#6022) Container #2570: Commit 06df0ee pushed by mohanchen
1h 0m 7s develop
develop
1h 0m 7s
Refactor: math_kernel_op (#6020) Container #2569: Commit 0c9b227 pushed by mohanchen
44m 22s develop
develop
44m 22s