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20 Open 28 Closed
20 Open 28 Closed
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Issues list

Explore alternatives for UFF
#141 opened Jan 10, 2025 by WardLT
2 tasks
Make it possible to turn off DFT
#140 opened Nov 12, 2024 by WardLT
Do not hard code generation batch size
#136 opened Jun 11, 2024 by WardLT
Update or remove serial example
#132 opened Apr 19, 2024 by WardLT
Increase the number of MPI ranks per GPU for CP2K
#128 opened Apr 15, 2024 by WardLT
Increase the Number of LAMMPS per GPU
#127 opened Apr 15, 2024 by WardLT
Diagnose why multi-gpu training fails above 3k entires
#126 opened Apr 13, 2024 by WardLT
Move saturation from inference worker to post processing
#104 opened Apr 7, 2024 by WardLT
Plot how distribution of molecules changes over time
#102 opened Apr 7, 2024 by WardLT
Add a setup function to HPCConfig
#100 opened Apr 5, 2024 by WardLT
Measure the Performance of Each Round
#96 opened Apr 4, 2024 by WardLT
Adjust How We Pick which Ligand to Generate On-the-Fly
#92 opened Apr 3, 2024 by WardLT
Diagnose Why Sunspot Doesn't Run PyTorch Lightning
#91 opened Apr 3, 2024 by WardLT
3 of 5 tasks
Load data onto device memory incrementally
#85 opened Apr 2, 2024 by WardLT
Pass ligand descriptions rather than MOFs during training
#84 opened Apr 2, 2024 by WardLT
Allow unlimited simulation budget
#80 opened Apr 1, 2024 by WardLT
Use the size prediction GNN
#67 opened Mar 27, 2024 by WardLT
@WardLT
Add scoring functions based on graph networks which predict storage capacity scoring Prioritizing which MOFs to run
#59 opened Mar 20, 2024 by WardLT
Add seeds option to generation functions
#38 opened Jan 3, 2024 by WardLT
Scale supercell according to to system size
#26 opened Nov 8, 2023 by WardLT
1
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