ONETEP Masterclass 2019

27th August to 30th August 2019, University of Warwick, Coventry, UK
Organizers and tutors

N. D. M. Hine, J. Aarons (University of Warwick)
A. A. Mostofi, P. D. Haynes, J. C. A. Prentice (Imperial College London)
J. Womack, G. Bramley, J. Dziedzic and C.-K. Skylaris (University of Southampton)
Daniel Cole (Newcastle University)

Sponsors
We gratefully acknowledge sponsorship from the CCP9 Collaborative Computational Project, who helped finance the workshop.

Venues
The event was held at Arden Conference Centre, University of Warwick, Coventry, CV7 4AL, United Kingdom.
FAQ about the venue
Campus Map
Parking Permit Δ
SCHEDULE

Tuesday, August 27th

12:00 : Welcome & registration in Arden Space 19
12:30 : Lunch in Arden restaurant
13.30 : Lightning presentations by participants
15:45 : Coffee Break – meet tutors

PARALLEL SESSION I: for beginners

16:15 : Introduction to linear-scaling DFT (Arash Mostofi)
17:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF

PARALLEL SESSION II: for more experienced ONETEP users

16:15 : Start projects and discussions with tutors (Breakout room)
19:30 : Dinner

Wednesday, August 28th

09:15 : Software design and development / overview of functionality in the ONETEP code (James Womack) PDF
10:00 : Work on projects
11:00 : Coffee
12:00 : Explicit solvent and time-dependent density functional theory (Nicholas Hine) PDF
12:30 : Lunch
14:00 : Simulating biological systems (Daniel Cole) PDF
14:30 : Using ASE/Jupyter notebooks with ONETEP (Nicholas Hine) ipynb html Δ bitbucket
14:45: Work on projects
15:45 : Coffee
16:00 : Projector augmented waves (PAW) in ONETEP (Nicholas Hine) PDF
19:30 : Dinner

Thursday, August 29th

09:15 : Discussions with tutors – review of overnight calculations
10:00 : Implicit solvent and electrostatics/cutoff Coulomb (Gabriel Bramley) PDF
10:30 : Band structure unfolding in 2D Materials, and van der Waals functionals (Nicholas Hine) PDF Δ
11:00 : Coffee
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
15:15 : Quantum embedding (Joseph Prentice) PDF and Hartree-Fock exchange (James Womack) PDF
15:45 : Coffee
16:00 : Work on projects
17:15 : Karl Wilkinson Prize talk (Subhayan Roychoudhury) PDF
19:00 : Drinks reception, followed by conference dinner (Arden House private dining room)

Friday, August 30th

09:15 : Discussions with tutors – review of overnight calculations, work on projects
10:00 : Parallel performance (Nicholas Hine) PDF
10:30 : Work on projects
10:45 : Coffee
11:00 : Participants’ 5 minute summaries of outcomes and future plans
12:00 : End of Masterclass

Subhayan Roychoudhury receiving the 2019 Karl Wilkinson Prize
Attach:Talk1.jpg Δ Caption1

ONETEP Coding Retreat 2018

The ONETEP Coding Retreat 2018 took place from the 10th-14th September, at the Cedar House in the village of Castor, near Peterborough. The thirteen attendees came from various locations, including London, Cambridge, Southampton, Warwick and even Barcelona.

A list of projects to work on had been written collectively in the lead-up to the retreat, which was further added to at the beginning of the event. These included projects related to specific functionalities, such as those covered by the Excitations in Complex Environments CCP9 Flagship grant, as well as updating documentation for the code and improving guidance for making future contributions. These projects were then allocated to various developers according to their interests and proficiencies.

One of the major outcomes of the retreat was in enabling the attendees to discuss and become familiar with new aspects of the development process, following ONETEP’s recent move from SVN to Bitbucket. This also provided an excellent opportunity for guidelines for future contributors to be written. Documentation for several parts of the code was also updated, and a template for creating new modules was itself created. Projects pertaining to specific functionality made significant progress as well, including work on ensemble DFT and implementing new geometry optimisation methods. The three strands of the Excitations in Complex Environments project – quantum embedding, exact exchange in TDDFT, and excited state forces – also saw significant progress, aided by the ability to ensure the three strands mesh together well by having the appropriate developers in the room together.

The Coding Retreat offered a chance to direct the future of the ONETEP code, as well as focus on improving the current code, making it more accurate, user-friendly, and with a broader range of functionality, rendering it more useful to the entire scientific community.

Some photos from the event:

ONETEP Masterclass 2017

29th August to 1st September 2017, University of Warwick, Coventry, UK
Organizers and tutors

N. D. M. Hine (University of Warwick)
L. Ratcliff, A. A. Mostofi and P. D. Haynes (Imperial College London)
J. Womack, J. Dziedzic and C.-K. Skylaris (University of Southampton)

Venues
The event will be held at Arden Conference Centre, University of Warwick, Coventry, CV7 4AL, United Kingdom.
FAQ about the venue
Campus Map
Parking Permit
SCHEDULE

Tuesday, August 29th

12:00 : Welcome & registration in Arden Space 19
12:30 : Lunch in Arden restaurant
13.30 : Short presentations by participants
15:45 : Coffee Break – meet tutors

PARALLEL SESSION I: for beginners

16:15 : Introduction to linear-scaling DFT (Arash Mostofi) PDF
17:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF

PARALLEL SESSION II: for more experienced ONETEP users
16:15 : Start projects and discussions with tutors (Breakout room)

19:30 : Dinner

Wednesday, August 30th

09:15 : Overview of functionality in the ONETEP code (Nicholas Hine) PDF
10:00 : Work on projects
11:00 : Coffee
12:00 : Work on projects
12:30 : Lunch
14:00 : Linear scaling methods for metals (Chris-Kriton Skylaris) PDF
14:30 : Work on projects
15:45 : Coffee
16:00 : Time-Dependent Density Functional Theory in ONETEP (Nicholas Hine) PDF
19:30 : Dinner

Thursday, August 31st

09:15 : Discussions with tutors – review of overnight calculations
10:00 : Projector Augmented Waves PDF And EELS PDF (Nick Hine)
10:30 : Implicit solvent (Jacek Dziedzic) PDF
11:00 : Coffee
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
15:30 : Parallel Performance optimisation in ONETEP (Nick Hine) PDF
15:45 : Coffee
16:00 : Work on projects
19:00 : Drinks reception, followed by conference dinner (Arden House private dining room)

Friday, September 1st

09:15 : Discussions with tutors – review of overnight calculations, work on projects
10:00 : Meta GGAs in ONETEP (briefly) (James Womack) PDF
10:15 : DFT+U and DMFT in ONETEP (Edward Linscott) PDF
10:30 : Simulating Biological Systems (Danny Cole) PDF Δ
10:45 : Coffee
11:00 : Participants’ 5 minute summaries of outcomes and future plans
12:00 : End of Masterclass

ONETEP Masterclass 2015

15th-18th September 2015, Cavendish Laboratory, Cambridge, UK
Organizers and tutors

J. M. Escartín, T. J. Zuehlsdorff, D. Cole, G. Constantinescu, D. Turban, and M. C. Payne (University of Cambridge)
N. D. M. Hine (University of Warwick)
F. Corsetti, A. A. Mostofi and P. D. Haynes (Imperial College London)
J. Dziedzic and C.-K. Skylaris (University of Southampton)
K. Wilkinson (Cape Town University)

Venues
For those coming from outside Cambridge, accommodation has been arranged at Trinity Hall, on the Wychfield Site on Storey’s Way, see here for a map.
The workshop itself will take place in the TCM Group at the Cavendish Laboratory on JJ Thomson Avenue, see here for directions.
Masterclass 2015 Map (all venues)
SCHEDULE
Tuesday, September 15

12:30 : Welcome & lunch (TCM Group, Cavendish Laboratory)
13.30 : Short presentations by participants

Chaitanya Ande
Patrick Charchar
Robert Charlton
Jordi Cirera
Stewart Clark
Niall English
Bora Karasulu
Jung-Hoon Lee
Chris Pickard
Eliseo Ruiz
Anjali Singh
Gilberto Teobaldi
Mikael Unge
Ariel Valladares
Sinisa Vukovic
Mike Walker
David Willock
James Womack
Nelson Yeung

15:45 : Coffee Break – meet tutors

PARALLEL SESSION I: for beginners

16:15 : Introduction to linear-scaling DFT (Peter Haynes) TCM Seminar Room
17:00 : Introduction to the ONETEP code (C.-K. Skylaris) TCM Seminar Room PDF

PARALLEL SESSION II: for more experiences ONETEP users

16:15 : Start projects and discussions with tutors (Mott Lecture Theatre)

18:45 : Self-service dinner at Churchill College

Wednesday, September 16

09:30 : Overview of functionality in the ONETEP code (Nicholas Hine) PDF
10:00 : Running Large-Scale Calculations with Hybrid MPI/OpenMP parallelism (Karl Wilkinson)
PDF
10:00 : Work on projects
11:00 : Coffee
12:15 : Projector Augmented Wave Methods (Nicholas Hine) PDF
12:45 : Lunch
14:00 : Linear-Response Time-Dependent DFT (Tim Zuehlsdorff) PDF
14:30 : Work on projects
15:45 : Coffee
19:30 : Dinner, The Punter

Thursday, September 17

09:15 : Discussions with tutors – review of overnight calculations
10:00 : Ensemble DFT for metallic systems (Chris Skylaris) PDF
10:30 : Biomolecular systems and HOMO-LUMO Gaps (Danny Cole)
11:00 : Coffee
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
14:00 : GPU-Accelerated Calculations in ONETEP (Karl Wilkinson)
PDF
15:30 : DFT+U and strongly-correlated systems (Arash Mostofi and Danny Cole)
15:45 : Coffee
16:00 : Work on projects
19:00 : Dinner at Leslie Stephen Room, Trinity Hall, Central Cambridge Main Site

Friday, September 18

09:15 : Discussions with tutors – review of overnight calculations, work on projects
10:00 : Hartree Fock / Exact Exchange Calculations in ONETEP (Jacek Dziedzic)
10:30 : Coffee
11:00 : Participants’ 5 minute summaries of outcomes and future plans
12:30 : Lunch
13:30 : End of Masterclass

ONETEP Coding Retreat 2015

We returned to Abbey Dore Court in Herefordshire for this year’s event, held in July 2015. We managed to cause 100% fewer floods in listed buildings during the week, compared to last time!
Some photos from the event:

ONETEP Coding Retreat 2014

The event was held at Abbey Dore Court in Herefordshire. Putting aside a few minor disasters such as flooding the dining room of a listed building, it was another great success, with the whole community coming together and all having a great time!

A selection of photos can be found below.
Attach: pic1.jpg

ONETEP Masterclass 2013

Organizers and tutors

N. D. M. Hine, S. Dubois, G. Lever, R. Bell and M. C. Payne (University of Cambridge)
C.-K. Skylaris and K. Wilkinson (University of Southampton)
A. A. Mostofi, P. D. Haynes and T. Zuehlsdorff (Imperial College London)
J. Dziedzic (Technical University of Gdansk)
D. Cole (Yale University)

For those coming from outside Cambridge, the accommodation has been arranged at Trinity Hall, on the Wychfield Site on Storey’s Way, see here for a map.
The workshop itself will take place in the TCM Group at the Cavendish Laboratory on JJ Thomson Avenue, see here for directions.
Schedule
Tuesday, August 27
12:30 : Welcome & lunch (TCM Group, Cavendish Laboratory)
13.30 : Short presentations by participants
1. Nevena Todorova (*)
2. Patrick Charchar
3. Gilberto Teobaldi (*)
4. Joshua Elliot
5. Emiliano Poli
6. Chris Knight (*)
7. Jack Davis
8. Jens Dreyer (*)
9. Max Boleininger
10. Sergei Pyrlin (*)
11. Jian-Hao Li
12. David Turban
13. Kane O’Donnell (*)
14. Gabriel Constantinescu
15. Szymon Winczewski
16. Niall English (*)
17. Razan Aboljadayel
18. David Quigley (*)
19. Sam Brown

(*) Indicates 8 minute slot; otherwise 2 minutes.
15:45 : Coffee Break – meet tutors

PARALLEL SESSION I: for beginners

16:15 : Introduction to linear-scaling DFT (Peter Haynes) PDF
17:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF

PARALLEL SESSION II: for more experiences ONETEP users

16:15 : Start projects and discussions with tutors

17:45 : Overview of new functionality in the ONETEP code (Nicholas Hine) PDF
19:00 : Dinner at Trinity Hall, Central Cambridge Main Site

Wednesday, August 28

09:30 : Running Large-Scale Calculations with Hybrid MPI/OpenMP parallelism (NDMH/KAW) PDFPDF
10:00 : Work on projects
11:00 : Coffee
12:30 : Lunch
14:00 : Linear-Response TDDFT in ONETEP (Tim Zuehlsdorff) PDF
14:30 : Molecular Dynamics in ONETEP (Simon Dubois) PDF Δ
14:30 : Work on projects
15:45 : Coffee
19:30 : Dinner, Cambridge Curry Centre

Thursday, August 29

09:15 : Discussions with tutors – review of overnight calculations
10:00 : Ensemble DFT for Metallic Systems in ONETEP (Chris Skylaris) PDF
10:30 : Transport Calculations in ONETEP (Simon Dubois) PDF Δ
11:00 : Coffee
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
14:00 : Projector Augmented Wave methods in ONETEP (Nicholas Hine) PDF
14:30 : Work on projects
15:45 : Coffee
19:00 : Dinner at Trinity Hall, Central Cambridge Main Site

Friday, August 30

09:15 : Discussions with tutors – review of overnight calculations, work on projects
10:00 : Constrained DFT in ONETEP PDF
10:30 : Coffee
11:00 : Participants’ 5 minute summaries of outcomes and future plans
12:30 : Lunch
13:30 : End of Masterclass

ONETEP Coding Retreat 2013

The event was held at Terrace House, Aldeburgh, Suffolk, and was an immensely useful opportunity to get the developers together and improve the code. And eat fish and chips on the beach.
A selection of photos can be found below.

ONETEP Masterclass 2012

Organizers and tutors

M. C. Payne, D. Cole and S. Dubois (University of Cambridge)
C.-K. Skylaris, J. Dziedzic and K. Wilkinson (University of Southampton)
P. D. Haynes, A. A. Mostofi and N. D. M. Hine (Imperial College London)

Schedule
Tuesday, August 28

12:30 : Welcome & lunch (TCM Group, Cavendish Laboratory)
14:00 : Introduce tutors and participants
14:15 : Introduction to linear-scaling DFT (Peter Haynes) PDF
15:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF
15:45 : Coffee Break
16:00 : Presentations by participants

Danny Cole/Alex Fokas: Optical absorption of the FMO protein.
Adam Makarucha: Interactions of nanomaterials with amyloid peptides.
Chris Knight: Derivation of Interaction Potentials for Reactive Models.
Andrew Scott: Accurate Ab-initio determination of RNA molecular shape.
Peter Cherry: Towards large-scale DFT simulationos of chemical reactions on metal nanoparticles.
Keith Refson: Solvation of Cu-bis ethylenediamine and phthalocyanine.

19:00 : Dinner at Trinity Hall

Wednesday, August 29

09:00 : Continuation of presentations by participants

Misbah Sarwa: Computational Chemistry at Johnson Matthey
Matthias Kahk: Metal oxide photoanodes for solar water-splitting.
Gilberto Teobaldi: Molecular dynamics / linear-scaling DFT study of solvated aluminosilicate nanotubes.
Joshua Elliot: Inorganic nanotubes.
Francis Russell: Domain specific languages for quantum chemistry.

10:25 Work on projects
12:15 : Lunch
13:30 : Work on projects
15:30 : Projector Augmented Wave (PAW) implementation and core electrons in ONETEP (Nick Hine) PDF
16:30 : Work on projects
19:00 : Dinner at Trinity Hall

Thursday, August 30

09:15: Discussions with tutors – review of overnight calculations
10:30: ONETEP solvation model (Jacek Dziedzic)
11:15: Work on projects
12:30: Lunch
13:30: Work on projects
14:00: Optimisation of conduction band NGWFs in ONETEP (Peter Haynes). PDF
14:30 : Work on projects
19:00 : Dinner at Trinity Hall

Friday, August 31

09:15: Discussions with tutors– review of overnight calculations, work on projects
11:30: Participants’ 5-10 minute summaries of outcomes and future plans
12:30: Lunch
13:30: End of Masterclass

Lectures and practical sessions took place in the Theory of Condensed Matter (TCM) group’s seminar room in the Cavendish Laboratory.
Accommodation in Cambridge for the ONETEP spring school participants was arranged with Churchill College.

ONETEP Masterclass 2011

Organizing Committee

C.-K. Skylaris (University of Southampton)
M. C. Payne (University of Cambridge)
N. D. M. Hine (Imperial College London)
P. D. Haynes (Imperial College London)
A. A. Mostofi (Imperial College London)

Schedule
Monday, July 4

11:00 : Welcome & coffee (TCM Group, Cavendish Laboratory)
11:15 : Introduce tutors and participants
11:30 : Introduction to linear-scaling DFT (Peter Haynes)
12:15 : Introduction to the ONETEP code (Chris-Kriton Skylaris)
13:00 : Lunch
14:00 : Discussions with tutors; run calculations
17:00 : M. Probert (York), Ab initio simulations of DNA
17:15 : J. Ireta (U.A. Metropolitana-Iztapala, Mexico), Electronic charge density redistribution across the interface of two interacting proteins
18:30 : Dinner (at Sidney Sussex College)
19:30 : N. Todorova and A. Makarucha (RMIT, Melbourne), Investigating nanomaterial-protein interactions: How can ONETEP help?
19:45 : C. Eames (Bath), Lithium transport in next generation battery materials
20:00 : G. Jones (UCL, Johnson-Matthey), First-principles catalysis: understanding the the influence of support on metal particle activity
20:15 : S. Pyrlin (Minho, Portugal), Modelling the effect of the chemical matrix-CNT interaction on the composite electrical properties
20:30 To the pub!

Tuesday, July 5

09:15 : Discussions with tutors
10:30 : J. Dziedzic (Southampton), Implicit solvent in ONETEP
11:15 : N. English (Dublin), Molecular modelling of Rubisco
11:30 : M. Sacchi (Cambridge), Controlling the band gap opening of graphene on boron nitride
11:45 : T. Thonhauser (Wake Forest), ”Ab initio
anti-cancer drug development: A study of DNA intercalation”
12:00 : G. Teobaldi (Liverpool), In-silico development of the potential of inorganic nanotubes as novel (photo-)catalysts
12:15 : Lunch
13:30 : Work on projects
15:30 : Punting trip (weather permitting)
18:30 : Dinner (at Sidney Sussex College)

Wednesday, July 6

09:15 : Discussions with tutors
10:30 : Ionic Forces in ONETEP (Nicholas Hine)
11:00 : Molecular Dynamics in ONETEP (Simon Dubois)
12:00 : Work on projects
13:00 : Lunch
14:00 : Work on projects
15:30 : Walk to Coton Orchard? (weather permitting)
18:30 : Dinner (at Sidney Sussex College)

Thursday, July 7

09:15 : Discussions with tutors
10:30 : ODG talk(s) based on participant feedback
11:15 : Work on projects
12:30 : Lunch
13:30 : Work on projects
19:30 : Workshop Dinner (at Sidney Sussex College)

Friday, July 8

09:15 : Discussions with tutors
10:30 : ODG talk(s) based on participant feedback
11:15 : Work on projects
12:30 : Lunch
13:00 : Participants’ 5-10 minute summaries of outcomes and future plans
15:00 : Finish

Location
Lectures and practical sessions will take place in the Theory of Condensed Matter (TCM) group’s seminar room in the Cavendish Laboratory. Extensive instructions on travel arrangements to the Cavendish are available on the TCM group website but do not hesitate to contact the organizers if you have further questions.
Accommodation in Cambridge for the ONETEP spring school participants has been arranged with Sidney Sussex College, and with Emmanuel College in specific cases – both are in the centre of Cambridge.