Software developments
E-CAM’s High-Throughput Computing Library
An efficient and resilient HTC library based on Dask to address ensemble-type calculations.
E-CAM’s Load Balancing Library ALL
A library that aims at providing an easy and portable way to include dynamic domain-based load balancing into particle based simulation codes, in order to increase the scalability of applications to a larger number of cores on HPC systems.
Multi-GPU version of DL_MESO (DPD)
The current multi-GPU version scales with an 85% parallel efficiency up to 4096 GPUs. DL_MESO_DPD was also expanded with the ALL library for load balancing, and the kokkos library for performance portability.
Electronic Structure Library
The goal of the Electronic Structure Library (ESL) is to develop and maintain a set of common libraries for the electronic structure community. E-CAM is working closely with the ESL for some years now.
Rare events, path sampling and the OpenPathSampling package
E-CAM has been supporting the development of OpenPathSampling (OPS), a Python library to facilitate path sampling algorithms. OPS was integrated with our HTC library to run on the largest HPC sites in Europe.
Implementation of High-Dimensional Neural Network Potentials
We have been supporting the development of n2p2, a package that provides ready-to-use software for high-dimensional neural network potentials in computational physics and chemistry, and that has a great exploitation potential.
Electronic Structure Functionalities for Multi-Thread Workflows
In a collaboration with the CoE MaX and the NCCR MARVEL, we have developed a new procedure for automatically generating Maximally-Localised Wannier functions (MLWFs) for high-throughput frameworks. This work can facilitate the development of novel materials.
The E-CAM Software Library
During the lifetime of the project we have built a software library with more than 200 pieces of code, with applications in the areas of Classical MD, electronic structure, quantum dynamics and meso- and multi-scale modelling. E-CAM’s software modules satisfy the E-CAM style guidelines for best-practice programming, documentation and testing.
Training
Extended Software Development Workshops
E-CAM Online Training Portal
An online training portal was built using Clowder, a scalable data repository to share, organize and analyze data. It is intended to help support the training aspects of future or ongoing E-CAM events and to build a repository of training/background material by integrating new material from those events.
LearnHPC
In a collaboration with FocusCoE, HPC Carpentry and EESSI, we aim at bringing HPC resources to the classroom in a simple, secure and scalable way, through the creation of virtual HPC infrastructure(s) in a public cloud.
Industrial interactions
Pilot projects
E-CAM supports academic and industrial research via a set of pilot projects focused on industrially oriented problems, that are sustained by E-CAM postdoctoral researchers supervised by scientists in the team.
Molecular Biosenor
E-CAM transformed a beautiful idea born via simulation into a commercial opportunity, through the development and optimisation of a new type of biosensor for diagnostics. At the heart of this ongoing story is advanced simulation using massively parallel computation, rare-event methods and training.
Industry events
We organise industry focused workshops where academics outline the major advances to be expected in each interest area and industrialists outline the areas that they wish to see developed and the kind of support that they require. We also organise industrial training events. Many of these workshops are co-organised with industry.
Outreach
EKHAM the Comics
Identifying exciting and original tools to engage the general public with advanced research is an intriguing and non-trivial challenge for the scientific community. E-CAM decided to try something unusual, and embarked on an interesting and slightly bizarre experience: collaborating with experts and artists to use comics to talk about HPC and simulation and modelling!
Scientific publications
Our software developments have been documented in several scientific publications.
Newsletters
E-CAM’s results are periodically published on our newsletter and distributed to our academic and industrial contacts.
Article on EU research magazine
An article about E-CAM was released with the Autumn 2020 edition of the EU Research Magazine.
