deepmodeling abacus-develop General Discussions
General Discussions
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You must be logged in to vote GEMC module for studing catalyst evolution under operando conditions
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Use correct Intel MKL config file for CMake
Bugs (Exclude input and output)Bugs that only solvable with sufficient knowledge of DFT -
You must be logged in to vote using DFT+U during TDDFT
QuestionsRaise your quesiton! We will answer it. -
You must be logged in to vote Request: DeepMD Pytorch Interface
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Feature: Restricted Molecular Dynamics Simulation
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature: support low-memory cost mode for PW calculation
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature: how can ABACUS perform metadynamics?
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature: LOBPCG the new eigensolver
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Request: Plumed for ABACUS AIMD/DPMD
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Request: Transition State Optimization in ABACUS itself
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote -
You must be logged in to vote Feature: Different max-force criterion of ABACUS from ASE&VASP
Input&OutputSuitable for coders without knowing too many DFT details -
You must be logged in to vote output Hirshfeld charges
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Request for non-collinear functional needed in gks and spin spiral calculation( directly setting q vector)
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Hefei-NAMD
QuestionsRaise your quesiton! We will answer it. -
You must be logged in to vote Unstable results of daily intel-dav test
PerformanceIssues related to fail running ABACUS -
You must be logged in to vote -
You must be logged in to vote The Absolute Zero Plan
The Absolute ZeroReduce the "entropy" of the code to 0 -
You must be logged in to vote Feature: ABACUS highlighting plugin in VSCode
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Different outputs have different suffix names
Input&OutputSuitable for coders without knowing too many DFT details -
You must be logged in to vote FIRE optimization algorism need to be improved
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Feature Request: Calculation of Second- and Third-Order Nonlinear Optical Properties
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote Note: theoretical framework of COHP may have strong basis set dependence
Feature DiscussedThe features will be discussed first but will not be implemented soon -
You must be logged in to vote ABACUS+DeePMD requires MPI parallelism
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge -
You must be logged in to vote Need a test suite about relax
Features NeededThe features are indeed needed, and developers should have sophisticated knowledge
