Discussions

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  Necessity of refactor of UnitCell class

  kirk0830 started Sep 26, 2023 in Ideas

  

  

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  How to build a conda-package for ABACUS with CUDA GPU implementation?

  flshbc started Mar 8, 2023 in Ideas · Closed

  

  

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  Self-built containers may be needed to reduce memory cost

  kirk0830 started May 31, 2023 in General

  

  

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  Adding the switch for rotating the vacuum layer direction of 2D material to x direction to accelerate the calculation

  Feature Discussed The features will be discussed first but will not be implemented soon

  xdzhu started Jun 5, 2023 in General

  

  

  

  

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  Is there any convenient script to generate STUR file from 'cif' or 'xyz' or other formate?

  StealFox97 asked Aug 28, 2023 in Q&A · Closed · Answered

  

  

  

  

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  Convergence Issues in DeePKS-kit Iterations

  LiangWenshuo1118 asked Aug 25, 2023 in Q&A · Unanswered

  

  

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  Convergence Issues in DeePKS-kit Iterations

  LiangWenshuo1118 asked Aug 25, 2023 in Q&A · Closed · Unanswered

  

  

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  NEB calculations

  Computational-Nanoscience-group-USF asked Jan 24, 2023 in Q&A · Answered

  

  

  

  

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  ABACUS Toolchain for dependencies

  QuantumMisaka started Aug 22, 2023 in Ideas · Closed

  

  

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  How about create a interface with PLUMD?

  scott-5 started Jul 27, 2023 in Ideas · Closed

  

  

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  About pseudopotential with PSWFC

  scott-5 started Jul 22, 2023 in General

  

  

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  Performance testing of ABACUS

  pxlxingliang started Feb 24, 2023 in Show and tell

  

  

  

  

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  Method of visiting private members in unit test

  kirk0830 started Jun 21, 2023 in Ideas · Closed

  

  

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  Can ABACUS calculate the transition state？

  919607 asked Jun 6, 2023 in Q&A · Unanswered

  

  

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  abacus with gcc-12

  QuantumMisaka started May 31, 2023 in Ideas

  

  

  

  

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  Chinese Documents Needed？ 需要中文文档和教程？

  Feature Discussed The features will be discussed first but will not be implemented soon

  mohanchen started Apr 3, 2023 in Ideas

  

  

  

  

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  What would be a GPU-compatible solution to map multiple sparse integer indices to one integer index?

  jinzx10 started May 30, 2023 in General

  

  

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  What is the purpose of module_basis/module_nao?

  Satinelamp asked May 24, 2023 in Q&A · Answered

  

  

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  What does au mean in the filenames of NAOs

  xyh01 asked May 30, 2023 in Q&A · Closed · Answered

  

  

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  add more annotations in the code

  Satinelamp started May 26, 2023 in General

  

  

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  ABACUS v3.3 is scheduled to be released on July 1, 2023.

  pxlxingliang started May 23, 2023 in General · Closed

  

  

  

  

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  Output of other forms of atomic charge

  scott-5 started May 22, 2023 in Ideas

  

  

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  Fail to build with DeePKS when following the advanced installation guide.

  ignisfatuus28 started May 1, 2023 in General · Closed

  

  

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  project Molecular Dynamics trajectory onto a set of phonons

  Feature Discussed The features will be discussed first but will not be implemented soon

  Satinelamp started Apr 18, 2023 in Ideas

  

  

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  tweak the script to output data of absorption spectra

  Satinelamp started Apr 19, 2023 in Show and tell

  

  

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