AdvancedResearchComputing/examples
May 2025 – Jun 2025
2 Months active
Languages Used
BashFortranInput ScriptPDBVASP Input Files
Technical Skills
CHARMMComputational ChemistryHigh-Performance ComputingLAMMPSMolecular Dynamics SimulationNAMD
Sarah Ghazanfari
PROFILE
Sarah Ghazanfari
Sarah Ghazanfari developed foundational infrastructure for molecular dynamics and materials science simulations in the AdvancedResearchComputing/examples repository. Over two months, she delivered a scalable MD simulation environment for LAMMPS and NAMD, automating input provisioning, parameter setup, and HPC job submission using Bash and shell scripting. Her work emphasized reproducibility and streamlined onboarding by validating end-to-end workflows and reducing manual configuration. In June, Sarah overhauled VASP integration, replacing deprecated configurations with a robust scaffold and ready-to-run examples, further supporting reproducible research. The depth of her contributions established standardized, maintainable workflows for computational chemistry teams deploying simulations across high-performance computing resources.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
6Total
Bugs
0
Commits
6
Features
2
Lines of code
11,414
Activity Months2
Your Network
63 peopleSame Organization
@vt.edu44
Shared Repositories
19
Matthew BrownMember
ckuhlmanMember
Saikat DeyMember
Saikat DeyMember
Eslam Ali Hassan HusseinMember
Eslam Ali Hassan HusseinMember
Ayat MohammedMember
nbraunscMember
sarah-ghazanfariMember
Work History
June 2025
4 Commits • 1 Features
Jun 1, 2025June 2025 monthly summary for AdvancedResearchComputing/examples: Delivered a major VASP integration overhaul, removing deprecated VASP configuration and introducing a complete VASP scaffold, a job submission script, and essential VASP config files. This work stabilizes the VASP workflow, enables reproducible runs, and accelerates onboarding for researchers deploying VASP across compute backends. Key commits enabled this work included deleting the legacy vasp directory and adding the new VASP artifacts: 358f80b67cb49bdd0daafe19cd259450513a87db; c431ef9734c5a89ee312a5bbc59aaf1eab619149; a890f4a16c6679de7260af29780b298cfef9b53a; 2ee6266039dafc2c2046f8ebed437f438387adab.
4 Commits • 1 Features
Jun 1, 2025June 2025 monthly summary for AdvancedResearchComputing/examples: Delivered a major VASP integration overhaul, removing deprecated VASP configuration and introducing a complete VASP scaffold, a job submission script, and essential VASP config files. This work stabilizes the VASP workflow, enables reproducible runs, and accelerates onboarding for researchers deploying VASP across compute backends. Key commits enabled this work included deleting the legacy vasp directory and adding the new VASP artifacts: 358f80b67cb49bdd0daafe19cd259450513a87db; c431ef9734c5a89ee312a5bbc59aaf1eab619149; a890f4a16c6679de7260af29780b298cfef9b53a; 2ee6266039dafc2c2046f8ebed437f438387adab.
June 2025
May 2025
2 Commits • 1 Features
May 1, 2025Month: 2025-05 — Focused on delivering a foundational Molecule Dynamics (MD) simulation environment to enable scalable experiments and reproducible workflows in HPC settings. No major defects were addressed this month; primary value came from feature delivery and infrastructure scaffolding that accelerates experimental cycles and standardizes setup across teams.
May 2025
2 Commits • 1 Features
May 1, 2025Month: 2025-05 — Focused on delivering a foundational Molecule Dynamics (MD) simulation environment to enable scalable experiments and reproducible workflows in HPC settings. No major defects were addressed this month; primary value came from feature delivery and infrastructure scaffolding that accelerates experimental cycles and standardizes setup across teams.
Activity
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Quality Metrics
Correctness93.4%
Maintainability93.4%
Architecture90.0%
Performance90.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
BashFortranInput ScriptPDBVASP Input Files
Technical Skills
CHARMMComputational ChemistryHPCHigh-Performance ComputingLAMMPSMaterials Science SimulationMolecular Dynamics SimulationNAMDShell ScriptingVASPVMD
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