Introduction to Q-Chem and BrianQC softwares |
What quantum chemistry is, why it's hard, through the eyes of a software developer. What does BrianQC do, how can it be used with other softwares (Q-Chem, Psi4, etc..) What are your experiences? What and how fast does it accelerate from Q-Chem? |
basic |
4 hours |
online |
Introduction to ORCA quantum chemistry software |
Input structure, starting calculations. Virtual calorimetry tools. Calculating transition state and using theories to help. Calculation of excited states. |
basic |
4 hours |
online |
Introduction to practical use of OpenFOAM on Komondor |
Hint on editor, geometry generation, tools for convergence monitoring, slurm settings |
basic |
6 hours |
online |
Containerisation |
Singularity, docker, how and why to containerise an application? Singularity on Komondor. What problems does containerisation solve? What extra tasks does it involve? |
basic |
4 hours |
online |
Optimisation of CFD simulation performance on Komondor |
Partitioning, etc., using examples of OpenFOAM |
intermediate |
6 hours |
online |
Introduction to Komondor |
During the event, participants will review the hardware and software environment of the machine, the connectivity and data movement options, and the use of the Slurm workload manager. |
basic |
6 hours |
online |
Introduction to OpenMP |
The training will focus on shared memory parallelization (SMP) with OpenMP, primarily on Komondor. In addition to the theoretical background, the use of OpenMP is illustrated by example programmes. |
intermediate |
6 hours |
online |
Introduction to MPI |
Programming in C according to the MPI standard, mainly on Komondor. |
intermediate |
6 hours |
online |