National Workshop

Writing reproducible workflows for
computational materials science using AiiDA
(9 October - 11 October, 2019)
Indian Institute of Technology, Kamand Campus, Mandi-175005 (H.P) – India
École Polytéchnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland. 

About the Workshop

This 3-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

Objective and Scope

Computational material science community come across high throughput computational jobs which are not computationally expensive but also require a lot of data management. Automated interactive infrastructure and database for computational science (AiiDA) framework will help to organize, manage, reproducible and provenance tracking of those high throughput jobs.
Participants will also have the opportunity to present their research work and interests in poster session. If interested, students can also present the computational challenges and management issues they face in doing computational material science research.
Who Should Attend
This Workshop is designed mainly for those students who are working on computational material science coming from different streams. Participants will be introduced to the workflow management and high throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.
*Attendance by invitation only.

AiiDA Experts
Dr. Casper Welzel Andersen, PostDoc, EPFL
Dr. Aliaksandr Yakutovich, PostDoc, EPFL


Dr. Arti Kashyap

Associate Professor, IIT Mandi

Dr. Sudhir Kumar Pandey

Assistant Professor, IIT Mandi


(Time Table)

Day 1, Wednesday, 9th Oct’19
  • Introduction by the organizers (15 min)
  • Introduction to AiiDA (1 h)
  • Hands-on: Understanding and browsing the provenance graph
  • Hands-on: The verdi command line and the AiiDA python API
  • Hands-on: Submit, moitor and debug calculations
  • Afternoon:
  • Hands-on: Submit, monitor and debug calculations
  • Hands-on: Querying the results of calculations

  • Day 2, Thursday, 10th Oct’19
  • Hands-on: Querying the results of calculations (continued)
  • Hands-on: Running a small screening study
  • Introduction: From single calculations to workflows
  • Afternoon:
  • Understanding the basic concepts of workflows in AiiDA (calculations vs. workflows, WorkChains)
  • Hands-on: Writing your first workflow – equation of state
  • Hands-on: Workflows in AiiDA – more advanced workflow concepts
  • Real-life workflows: phonons, DFT+U, …
  • Evening: Poster session

    Day 3, Friday, 11th Oct’19
  • Wrapping your workflow in a web application – the AiiDA lab ecosystem (1 h)
  • Hands-on: Workflows in AiiDA – more advanced workflows concepts (continued)
  • Hands-on: How to deal with crashes? Making your workflow more robust
  • Discussion session: Problems encountered during hands-on
  • Afternoon
  • Hands-on: Installing AiiDA on your own machine
  • Closing remarks by the organizers, feedback forms (15min)
  • Registeration

    Important Dates
    Registrations: 25th September 2019
    Workshop dates: 9th October to 11th October, 2019

    Registration Fees
    Students: Rs. 3000
    The Above fee includes all instructional materials and free internet facility. The
    participants will be provided with accommodation and food. Registration fees does not
    include the travel expenses of the participants.

    How to Register
    Kindly fill the online registration form :  online registration form 

    Please pay registration fee through bank transfer using the account details given below 

    Name of Account: IIT Mandi SRIC Extension Activities 
    Bank Account No. 7315000100034369
    Bank Name: Punjab National Bank
    Bank Address: PNB, IIT KAMNAD, MANDI, HP-175005
    IFSC Code: PUNB0731500

    How to Reach us

    Mandi is a small town in the centre of Himachal Pradesh, on the way to the famous resorts of Kullu and Manali. The main campus of IIT Mandi is situated in Kamand village, which is approximately 20 kilometres away from Mandi town.

    To reach Mandi, Himachal Pradesh:

    To reach Mandi by Air: The most convenient way to travel by air is via Chandigarh airport then take the Volvo bus from sector-43 bus stand Chandigarh. It is at a distance of 214 Kms and takes around 6 hours to reach IIT campus. Chandigarh is well-connected with non-stop flights from Delhi, Mumbai, Hyderabad and Bangalore and direct flights from Kolkata and Chennai.
    Two other nearby airports are Dharamshala airport, Gaggal which is around 150 Kms (3.5 hours) and Kullu airport, Bhuntar at a distance of 50 Kms (1.5 hours).

    To reach Mandi by road: The usual travel route to Mandi is via Chandigarh from Delhi.
    From Chandigarh: By bus/taxi: From Chandigarh, the Volvo/ordinary buses to Mandi are available at Sector 43 bus stand. one can catch buses towards Manali or Mandi. Usually, Volvo buses are running in the night from Chandigarh. Please visit (Himachal Road Transport Corporation website) and The other choice from Chandigarh to Mandi is to travel by taxi. The distance between Chandigarh and Mandi is ~200 kms. This distance can be covered in approximately 6 hrs by bus. By taxi, it usually takes around 5 hrs.
    From Delhi: By bus/taxi: From ISBT (Interstate bus terminal) platforms 6-8, Kashmiri Gate, Delhi, one can catch buses towards Manali or Mandi. These buses come mandi via Chandigarh. You can opt for different types of buses ranging from ordinary to deluxe to AC. For more details, please visit (Himachal Road Transport Corporation website).Other state buses and private Volvo buses are also available. The road distance between Delhi and Mandi is ~475 km. It usually takes approximately 12 hrs (depending on traffic and other conditions) by bus. Travelling by taxi or personal vehicle reduces the journey time by nearly an hour.

    By Train:
    The alternative to reaching Mandi from Delhi is to travel by train up to Kiratpur Sahib by Delhi-Una Himachal express (Train number 14553). It takes approximately 3.5 hrs to reach Mandi from Kiratpur by road. The Kiratpur Sahib railway station is very small and a bit far from the bus stand. All the buses coming from Delhi and Chandigarh towards Mandi, pass through Kiratpur Sahib. There are well-connected trains to Chandigarh from all parts of India.

    To reach IIT Mandi’s Main campus from Mandi town:
    By IIT bus: IIT Mandi’s shuttle buses regularly ply between Mandi and Kamand. The bus route starts from IIT old Campus (Mandav Block, above main bus stand, Mandi Town) to IIT Mandi Kamand campus.
    By taxi: Taxis are stationed outside Mandi main bus stand 24 x 7. The cost of a one-way trip to the IIT campus is about Rs. 600/- By HRTC bus: Himachal Road Transport Corporation/Local buses also ply between Mandi and Kamand. Please note that these buses sometimes can be crowded.

    Contact Us

    Ruchika Mahajan (Coordinator)
    Ph.D. Scholar (Physics)
    School of Basic Sciences
    Indian Institute of Technology (IIT) Mandi, MANDI, 175005 (HP), India
    Ph. +91-8628039064

    For Travel Related Queries
    Ph. +91-8902422476, +91-8902422476