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Runnning calculations

Modules

eFF

Dev

• Modern Fortran

Code Structure

• OCL_DFT
• Units

ToDo:

Features Dev

• GridFF
  • Tricubic Interpolation
  • Debug_GridFF_Tricubic

Debugging

• C/C++ Segfaults Debugging
• Memory Leaks
• debug checks
• Using ASan from inside C++

Performance Optimization

• Performance tests

• Multi Threading

• OpenCL performance tips

• OpenMP

• Automatic Code Optimization

• Lattice Optimization OCL/OMP

• MMFFsp3_loc Optimization

• SIMD Optimization

• GPU and other accelerators

  • CUDA
  • OpenACC
  • GPU Profiling

• Python Compilers/JIT

• Assembly

• Profile-Guided Optimization

Useful software

• QM/DFT/DFTB
• 2D chemical drawing
• Chemoinformatics and AI
• Molecule Drawing Tools
• Visualization 2D/3D
• Other Useful Software

Utilities

• AI Coder Rules
• AI coding
• Debugging Tools
• Notes on GPU programming
• Complilation Speedup

Programing Languages to consider

• D
• Nim
• Odin
• Julia
  • Julia: Use/troubleshoot
  • Flux
• Lua
  • Lua Numerics
    • lunum

Brainstroming

• Bond-Order potentials
• Functions
• Interaction between molecular poses
• Molecule configuration similarity database
• Constrain Solvers
• Particle collisions by linear solvers
• Relaxation predictor
• Photochemical reactions
• Hydrogen Bonds correction
• EFF fitting
• Otevrena Veda EFF
• Localized MO solver
• GridFF Polarization
• Combined Distance Fields
• Truncation of long-range Coulomb

Group Notes

• LinuxTips
• DFT codes
• Free Energy

Study Notes

• Dynamics
• Spatial Indexing
• Classical Forcefield derivation
• Photo-resist chemistry
• Applied Math
• Splines
• Dimansionality reduction and visualization
• Computer Graphics Algorithms

From Conferences

• 2023 HBond Bologna (https://eventi.unibo.it/hbond2023bologna)

• 2024 Nanoman Madrid

• Milan's questions