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133 Open 1,954 Closed
133 Open 1,954 Closed
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Issues list

[Request] Dipole Correction in multiple directions Questions Raise your quesiton! We will answer it.
#5751 opened Dec 21, 2024 by QuantumMisaka
14 tasks
@mohanchen
3
Bug: ABACUS actually start to run a noncollinear calculation with a positive mag when one set a negative initial mag in STRU Bugs Bugs that only solvable with sufficient knowledge of DFT
#5750 opened Dec 20, 2024 by WHUweiqingzhou
16 tasks
orb_files and pp_files should be stored using dictionaries instead of lists DeePKS Issues related to the DeePKS Questions Raise your quesiton! We will answer it.
#5749 opened Dec 20, 2024 by Chentao168
14 tasks
Badgap label needs support odd-electron systems in deepks DeePKS Issues related to the DeePKS Refactor Refactor ABACUS codes
#5748 opened Dec 20, 2024 by Chentao168
14 tasks
The function of checking the format of the training dataset needs to be enhanced in deepks DeePKS Issues related to the DeePKS Refactor Refactor ABACUS codes
#5747 opened Dec 20, 2024 by Chentao168
14 tasks
The psi class has 8 constructors, and its usage needs to be streamlined. The Absolute Zero Reduce the "entropy" of the code to 0
#5746 opened Dec 19, 2024 by haozhihan
8 tasks
@haozhihan
Irreasonable results when setting size of BaseMatrix size of AtomPair in HContainer. Bugs Bugs that only solvable with sufficient knowledge of DFT
#5744 opened Dec 19, 2024 by ErjieWu
16 tasks
@ErjieWu
1
When outputting a DMR sparse format matrix, the ordering definition in R differs from that in HR. Feature Discussed The features will be discussed first but will not be implemented soon Input&Output Suitable for coders without knowing too many DFT details
#5741 opened Dec 18, 2024 by goodchong
14 tasks
NSPIN2 different with NSPIN1 with LIBXC Bugs Bugs that only solvable with sufficient knowledge of DFT
#5734 opened Dec 16, 2024 by dyzheng
16 tasks
@PeizeLin
1
Stress calculation is error when using LIBXC Bugs Bugs that only solvable with sufficient knowledge of DFT
#5733 opened Dec 16, 2024 by dyzheng
16 tasks
@PeizeLin
1
The program is stucked while calculating scf using HSE EXX and lr-TDDFT Related to EXX or lr-TDDFT Questions Raise your quesiton! We will answer it.
#5724 opened Dec 12, 2024 by JTaozhang
16 tasks
@Chentao168
3
Feature: support output pchg for nspin=4 Input&Output Suitable for coders without knowing too many DFT details
#5723 opened Dec 12, 2024 by WHUweiqingzhou
14 tasks
Feature: please support get_wf for nspin=4 Input&Output Suitable for coders without knowing too many DFT details
#5722 opened Dec 12, 2024 by WHUweiqingzhou
14 tasks
not output force and stress with kpacing Bugs Bugs that only solvable with sufficient knowledge of DFT
#5711 opened Dec 10, 2024 by Weizhang88
16 tasks
@sunliang98
1
Feature Request: wavefunction extrapolation for MD Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#5708 opened Dec 10, 2024 by YuLiu98
14 tasks
@mohanchen
1
ABACUS LCAO calculation with genelpa: pop warning information when the overlap matrix is not positive-definite Diago Issues related to diagonalizaiton methods Questions Raise your quesiton! We will answer it.
#5707 opened Dec 10, 2024 by kirk0830
14 tasks
@Cstandardlib
2
What is the meaning of negative values in charge density file SPIN1_CHG.cube? Should they be all positive? Questions Raise your quesiton! We will answer it.
#5706 opened Dec 10, 2024 by xdzhu
1 of 10 tasks
@YuLiu98
6
Is this EOS change trend correct? Questions Raise your quesiton! We will answer it.
#5699 opened Dec 9, 2024 by braveSXG
1 of 10 tasks
@mohanchen
3
Issue with precision single and GPU support in ABACUS when using Intel toolchain GPU & DCU & HPC GPU and DCU and HPC related any issues
#5679 opened Dec 4, 2024 by kogareru1z
16 tasks
@Critsium-xy
2
Reliability of ABACUS in charged system Questions Raise your quesiton! We will answer it.
#5645 opened Nov 28, 2024 by LKFEIYI
1 of 10 tasks
@mohanchen
3
The result with symmetry 0 and 1 is different Symmetry This issue is related to symmetry
#5638 opened Nov 28, 2024 by pxlxingliang
16 tasks
1
The integrate test of 312_NO_GO_wfc_get_wf is break Bugs Bugs that only solvable with sufficient knowledge of DFT
#5635 opened Nov 28, 2024 by pxlxingliang
9 tasks
@AsTonyshment
The daily PW test failed at 20241128 Questions Raise your quesiton! We will answer it.
#5633 opened Nov 28, 2024 by pxlxingliang
9 tasks
@dyzheng
1
Was module_cell/support/KPT3 deleted, or does it not exist? Questions Raise your quesiton! We will answer it.
#5624 opened Nov 27, 2024 by A-006
1 of 10 tasks
Should nscf support cal_stress or cal_force? Questions Raise your quesiton! We will answer it.
#5619 opened Nov 26, 2024 by Qianruipku
16 tasks
@WHUweiqingzhou
2
ProTip! What’s not been updated in a month: updated:<2024-11-22.