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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 💡 Request: R2SCAN+rvv10 or R2SCAN+D4 mGGA functional in ABACUS itself
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 🙏 -
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 #️⃣ NOTE: Please always add
Useful Informationstatic_assert
on datatype before usingFmtCore::format
Useful 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 -
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