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12 Open 37 Closed
12 Open 37 Closed
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Issues list

Write Unit Tests for "Thinker"
#145 opened Jan 14, 2025 by WardLT
1
Explore alternatives for UFF simulation Relating to the simulation tasks
#141 opened Jan 10, 2025 by WardLT
2 tasks
Make it possible to turn off DFT steering Relating to the orchestration logic (Colmena)
#140 opened Nov 12, 2024 by WardLT
Do not hard code generation batch size difflinker Problems relating to DiffLinker codebase
#136 opened Jun 11, 2024 by WardLT
Increase the number of MPI ranks per GPU for CP2K scaling Increasing workflow performance
#128 opened Apr 15, 2024 by WardLT
Increase the Number of LAMMPS per GPU scaling Increasing workflow performance
#127 opened Apr 15, 2024 by WardLT
Diagnose why multi-gpu training fails above 3k entires difflinker Problems relating to DiffLinker codebase
#126 opened Apr 13, 2024 by WardLT
Move saturation from inference worker to post processing difflinker Problems relating to DiffLinker codebase
#104 opened Apr 7, 2024 by WardLT
1
Adjust How We Pick which Ligand to Generate On-the-Fly enhancement New feature or request steering Relating to the orchestration logic (Colmena)
#92 opened Apr 3, 2024 by WardLT
Load data onto device memory incrementally difflinker Problems relating to DiffLinker codebase
#85 opened Apr 2, 2024 by WardLT
Add scoring functions based on graph networks which predict storage capacity scoring Prioritizing which MOFs to run steering Relating to the orchestration logic (Colmena)
#59 opened Mar 20, 2024 by WardLT
1
Scale supercell according to to system size simulation Relating to the simulation tasks
#26 opened Nov 8, 2023 by WardLT
1
ProTip! What’s not been updated in a month: updated:<2024-12-19.