deepmodeling abacus-develop Discussions
Discussions
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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 Bug: restart from charge density cannot work as expected with symmetry=0
BugsBugs that only solvable with sufficient knowledge of DFT -
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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 -
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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 NOTE: Please always add
Useful Informationstatic_asserton datatype before usingFmtCore::formatUseful information for others to learn/study -
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 -
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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 Set the initial magnetic moments for elements in the INPUT file
Input&OutputSuitable for coders without knowing too many DFT details -
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 More information in json file for ASE interface is needed
Input&OutputSuitable for coders without knowing too many DFT details -
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 Feature: (embedded) Natural Resonance Theory (NRT) analysis for periodic system might be useful and attractive
Feature DiscussedThe features will be discussed first but will not be implemented soon -
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 -
You must be logged in to vote How to get absolute energy level of electronic states in ABACUS?
Feature DiscussedThe features will be discussed first but will not be implemented soon -
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