September 2020

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Addressing interactive HTC workloads with HPC characteristics: introduction to E-CAM’s HTC library

Traditionally high-throughput computing (HTC) workloads are looked down upon in the HPC space, however the scientific use case for extreme-scale resources required by coordinated HTC workflows exists. For such cases where there may be thousands of tasks each requiring peta-scale computing, E-CAM has extended the data-analytics framework Dask with a capable and efficient library to handle such workloads.

Accelerating the design and discovery of materials with tailored properties using first principles high-throughput calculations and automated generation of Wannier functions

Graphical representation of all data and calculations run in the project and their interconnections (provenance), as tracked automatically by AiiDA in the form of a directed acyclic graph (image credits: G. Pizzi)
In a recent paper[], researchers from the Centres of Excellence E-CAM and MaX, and the centre for Computational Design and Discovery of Novel Materials NCCR MARVEL, have proposed a new procedure for automatically generating Maximally-Localised Wannier functions for high-throughput frameworks. The methodology and associated software can be used for hitherto difficult cases of entangled bands, and allows the electronic properties of a wide variety of materials to be obtained starting only from the specification of the initial crystal structure, including insulators, semiconductors and metals. Industrial applications that this work will facilitate include the development of novel superconductors, multiferroics, topological insulators, as well as more traditional electronic applications.

E-CAM Industrial Case Study: Calculations for Applications in Photovoltaic Devices

Image credits: David Lopez and Emilio Artacho
The need to find easily renewable and environmentally friendly energy sources alternative to the traditional fossil fuels is nowadays a global quest. The solar energy is a promising candidate and Organic Solar Cells have attracted attention. In this collaboration with Merck, E-CAM scientists have used electronic structure calculations to study how a key magnitude – the HOMO-LUMO band gap – changes with respect to the molecular disposition of the donor-acceptor molecule pair.

Featured Software Modules


An extendable Python toolbox to compute scattering of electrons with a given kinetic energy in liquids and amorphous solids

CLstunfti is an extendable Python toolbox to compute scattering of electrons with a given kinetic energy in liquids. It uses a continuum trajectory model with differential ionization and scattering cross sections as input to simulate the motion of the electrons through the medium.

Minimal distance segment to segment with Karush-Kuhn-Tucker conditions

Image credits: Pascal Carrivain
To preserve topology in systems of entangled polymers the minimal distance between two bonds needs to be determined. Once that is done, one can apply either a soft potential or a hard potential to avoid the crossing of two bonds. With this module we propose to determine the minimal distance between two segments with the help of the Karush-Kuhn-Tucker conditions.

Recent Publications

Gap variability upon packing in organic photovoltaics
D. López-Durán , Etienne Plésiat, Michal Krompiec and Emilio Artacho, PLoS ONE 2020, 15(6): e0234115 DOI:
Automated high-throughput Wannierisation
Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari and Arash A. Mostofi, npj Comput Mater 2020, 6, 66
PANNA: Properties from Artificial Neural Network Architectures
Ruggero Lot, Franco Pellegrini, Yusuf Shaidu, Emine Küçükbenli
Comput. Phys. Commun. 2020, 256, 107402

The CECAM Electronic Structure Library and the modular software development paradigm

J. Chem. Phys. 2020, 153, 024117
DOI: 10.1063/5.0012901
Open access version
The electronic structure library project is an initiative to stimulate, coordinate and amplify the efforts in library sharing already started within the electronic structure community. It was initiated by CECAM, which continues its support together with E-CAM, spearheading a push within the community for a better model of electronic structure software development which, it is hoped, will enhance dynamism, versatility, maintainability and optimisation of electronic structure codes. It is believed it will also allow the re-engineering efforts needed for deployment of electronic codes on novel computer architectures to be carried out more efficiently, widely, and by professionals close to hardware companies and HPC centres.

Unfolding the prospects of computational (bio)materials modelling

G. J. Agur Sevink, Jozef Adam Liwo, Pietro Asinari, Donal MacKernan, Giuseppe Milano, and Ignacio Pagonabarraga
J. Chem. Phys. 2020, 153, 100901
Open access version
Community-driven review on the history, developments, and challenges facing coarse graining and multiscale simulation and a set of recommendations on how the latter may be addressed was recently published. The perspective emerged in part from a two-week school and workshop including some 35 experts in this area hosted by the Lorenz Center in the Netherlands.

Submitted deliverables

D7.9: Hardware Developments V*

Update on the hardware developments that will affect the scientific areas of interest to E-CAM and discussion of project software needs with hardware and software vendors.
*This is a draft document delivered to the European Commission but not yet approved
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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 676531