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- Status: Open.#7780 In deepmodeling/abacus-develop;
- Status: Open.#7775 In deepmodeling/abacus-develop;
- Status: Open.#7774 In deepmodeling/abacus-develop;
GPU PW SCF: spin-down charge density lost due to wrong spin stride in elecstate_pw_op kernel (01_PW/007_PW_UPF201_USPP_Fe etot off by 6.07 eV)
BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTGPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issuesStatus: Open.#7773 In deepmodeling/abacus-develop;[GPU] PW segfaults: 057_PW_SO_IW (SOC init_wfc), 100_PW_W90 (Wannier90), scf_out_ldos (post-SCF)
BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTGPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issuesStatus: Open.#7770 In deepmodeling/abacus-develop;[GPU] Stress deviates 9-16 kbar from CPU during cell relaxation (063-071_PW_CR_*)
BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTGPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issuesStatus: Open.#7769 In deepmodeling/abacus-develop;add option to support feature:
Exit abacus when scf not convergeFeature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soonGeometryRelaxationIssues related to geometry relaxationIssues related to geometry relaxationInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT detailsMD & LAMMD and Larege Atomic ModelsMD and Larege Atomic ModelsStatus: Open.#7761 In deepmodeling/abacus-develop;- Status: Open.#7759 In deepmodeling/abacus-develop;
Bugs found in 17_DS_DFTU directory
BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTDFT+UIssues related to DFT plus U functionIssues related to DFT plus U functionStatus: Open.#7742 In deepmodeling/abacus-develop;Noncollinear GGA gradient methods (gga_grad) and build/test infrastructure cleanup
Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soonStatus: Open.#7730 In deepmodeling/abacus-develop;Subspace acceleration for LCAO spin-constrained DFT (opt-in)
Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soonStatus: Open.#7729 In deepmodeling/abacus-develop;DeltaSpin for PW basis (nspin=1/2/4), lambda update strategies, and direction_only mode
Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soonStatus: Open.#7728 In deepmodeling/abacus-develop;