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Experience

Jun 2024–present Computational Scientist (RS-5), Group Leader, Data Science and Systems Integration (DSSI) Division, Data Acquisition and Detectors Group, NSLS-II, Brookhaven National Laboratory, Upton, NY (https://www.bnl.gov, DSSI).

Supervisor: Dr. Stuart Wilkins

Jan 2023–Jun 2024 Computational Scientist (RS-5), Deputy Group Leader, Data Science and Systems Integration (DSSI) Program, Data Acquisition and Detectors Group, NSLS-II, Brookhaven National Laboratory, Upton, NY (https://www.bnl.gov, DSSI).

Supervisor: Dr. Thomas Caswell

Mar 2021–Dec 2022 Associate Computational Scientist (RS-4), Supervisor, Data Science and Systems Integration (DSSI) Program, NSLS-II, Brookhaven National Laboratory, Upton, NY (https://www.bnl.gov, DSSI).

Supervisor: Dr. Stuart Campbell

Oct 2019–Mar 2021 Associate Computational Scientist, Data Acquisition, Management and Analysis (DAMA) Group, NSLS-II, Brookhaven National Laboratory, Upton, NY (https://www.bnl.gov).

Supervisor: Dr. Stuart Campbell

Nov 2017–Sep 2019 Assistant Computational Scientist, Data Acquisition, Management and Analysis (DAMA) Group, NSLS-II, Brookhaven National Laboratory, Upton, NY (https://www.bnl.gov).

Supervisor: Dr. Stuart Campbell

Software Projects:

  • Bluesky — a library for experiment control and collection of scientific data and metadata, docs, bluesky/bluesky.

  • Ophyd — a device abstraction library, docs, bluesky/ophyd.

  • Databroker — a simple, user-friendly interface for retrieving stored data and metadata from multiple sources, docs, bluesky/databroker.

  • Sirepo-Bluesky — an interface library between the Bluesky data acquisition framework and the Sirepo browser-based interface framework to beamline and accelerator simulation codes, docs, NSLS-II/sirepo-bluesky.

  • Blop — a Bayesian optimization library for autonomous experiment control, docs, bluesky/blop.

Funded Projects (PI roles):

  • LDRD Type B “Simulation-aided Instrument Optimization Using Artificial Intelligence and Machine Learning Methods” (LDRD #22-031, FY2022–FY2024, Oct. 2021–Sep. 2023) — PI: M. Rakitin, co-PIs: Y. Du, M. Fedurin. BNL Laboratory-Directed Research and Development project, https://www.osti.gov/biblio/1972474.

  • DOE SBIR “X-ray Beamline Control with an Online Model for Automated Tuning and Reconfiguration” (Award No. DE-SC0020593, 2020–2023) — PI at BNL (subcontract). Lead organization: RadiaSoft, LLC (PI: B. Nash).

  • DOE SBIR “An Integrated Platform for High Performance Data Management and Analysis at X-ray Light Sources” (Award No. DE-SC0021553, 2021–2024) — PI at BNL (subcontract). Lead organization: RadiaSoft, LLC (PI: N. Cook).

Responsibilities:

  • Scientific software development & maintenance.

  • Packaging and maintenance of conda packages (conda-forge, and formerly lightsource2-tag and nsls2forge conda channels).

  • Deployment of the software with Ansible.

  • NSLS-II beamlines and users support.

  • Active collaboration with peers at other US DOE National Labs' User Facilities (SLAC — LCLS & SSRL, LBNL — ALS, ANL — APS, ORNL — SNS) and international facilities (DLS, PSI, BESSY-II, CLS, DESY).

  • Teaching people to use our software stack.

  • Mentor to student interns (summer 2016: 1 intern, summer 2018: 1 intern, summer 2019: 1 intern, spring and summer 2020: 2 interns, summer 2021: 2 interns, summer 2023: 1 intern, summer 2024: co-mentor to 1 intern).

Dec 2015–Oct 2017 Research Associate (Postdoc), NSLS-II, Brookhaven National Laboratory, Upton, NY (https://www.bnl.gov).

Supervisor: Dr. Oleg Tchoubar (Chubar)

Software Projects:

Responsibilities:

  • Adding new functionality to Sirepo (e.g., new optical elements, new reports, implementation of dynamical access of crystal data and optical constants from external servers).

  • Adding new functionality to SRW (e.g., new optical elements).

  • Creation of new SRW/Sirepo “virtual beamline” scripts/examples.

  • Creation and update of Sirepo & SRW wiki documentation.

  • SRW & Sirepo users community support via GitHub issues, email communication, etc.

  • Deployment of SRW & Sirepo to NSLS-II servers for usage by beamline scientists.

  • Computational support for NSLS-II beamlines — carrying out required SRW & Sirepo simulations.

  • Assistance with scan plans preparation using Bluesky data collection framework and ophyd package for controlling motors, detectors, etc.

  • Participation in X-ray experiments (SRX, ESM, SMI, CHX beamlines of NSLS-II) — carrying out measurements and bulk data analysis, processing & visualization using Python (NumPy, SciPy, Matplotlib, PIL, etc.; raw data and images, NumPy arrays, HDF5 datasets).

  • Implementation and integration of samples simulation code for coherent scattering experiments in SRW and Sirepo (collaborative project with CFN).

  • Assisting with development of the Hartmann mask optical element in SRW and its implementation in Sirepo (collaborative project with the Metrology group of NSLS-II).

  • Tutorship of summer students.

Oct 2013–Dec 2015 Postdoctoral Associate (Postdoc), Prof. Oganov's lab, Department of Geosciences, Stony Brook University, Stony Brook, NY (https://stonybrook.edu, https://uspex-team.org/en/uspex).

Supervisor: Prof. Artem R. Oganov

Software Projects:

  • Refactoring of USPEX code and porting it from Matlab to Python using modern programming techniques.

  • Ab initio investigation of BeF2 and SiO2 systems in a wide pressures range (paper) using USPEX, VASP, Quantum Espresso, Phonopy.

  • Prediction of secondary structures of proteins from knowledge of sequences of amino acids. Development of USPEX interface for Tinker.

Responsibilities:

  • Main developer of the project on rewriting USPEX in Python with use of NumPy, SciPy, TkInter, etc. Web-based API creation.

  • New releases of Matlab/Octave version (USPEX 9.4.1, 9.4.2, 9.4.3, 9.4.4), new features, bug fixes, maintenance.

  • Development and maintenance of USPEX continuous integration system (automatic nightly builds + testing).

  • Development of tests for USPEX interface with VASP, GULP, LAMMPS, CASTEP, Quantum Espresso, SIESTA, CP2K, QuantumWise ATK, DMACRYS, Tinker, FHI-aims.

  • Development and maintenance of online utilities https://uspex-team.org using JavaScript, jQuery, PHP, HTML, JSON, REST API, WebGL, XML, SVN, interfaces to Python, Fortran, Matlab programs, etc.

  • Installation, configuration, and maintenance of an instance of a Trac system and SVN.

  • Creation and maintenance of USPEX manual in LaTeX, PDF, HTML formats.

  • USPEX community support.

Oct 2008–Sep 2013 Researcher, Department of General and Theoretical Physics, South Ural State University, Chelyabinsk, Russia (https://www.susu.ru/en).

Supervisor: Prof. Alexander A. Mirzoev

Software Projects:

  • Performing research on investigating influence of hydrogen on structure and properties of iron-based alloys using DFT methods (WIEN2k).

Responsibilities:

  • Development of bash/Python utilities for monitoring WIEN2k calculations in PBS/Torque and SLURM queues and for processing data of calculations, developing mail notification system for the calculations.

  • Installation of WIEN2k on a PC and on the university supercomputers (SKIF Ural, SKIF Aurora, Tornado).

  • Teaching and consulting students how to use WIEN2k both on a PC and on supercomputers.

Jun 2007–Oct 2013 QA Engineer, QA Team Leader, Applied Technologies Ltd., Chelyabinsk, Russia (https://www.appliedtech.ru/en/), a partner of Rocket Software Inc., USA (https://www.rocketsoftware.com)

Supervisor: Valery Ermakov, CEO

Software Projects:

2006–2007 System administrator, Department of General and Theoretical Physics, South Ural State University, Chelyabinsk, Russia (https://www.susu.ru/en)

Administer, secure and support Windows and Linux systems. Support HTTP server (Apache), proxy server (Squid). Help others to troubleshoot operating system, software, hardware and other issues. Also support the testing system for students.