AdvancedResearchComputing/examples
Jun 2025 – Jan 2026
8 Months active
Languages Used
BashShellCC++InputMarkdownPythonGo
Technical Skills
Code OrganizationDocumentationHPCQuantum ChemistryShell ScriptingSystem Administration
nbraunsc
PROFILE
Nbraunsc
Nicholas Braunscweig developed and maintained a comprehensive suite of high-performance computing workflow examples in the AdvancedResearchComputing/examples repository, focusing on reproducibility, scalability, and onboarding for scientific users. He engineered and refactored SLURM job submission scripts, containerized MPI workflows, and GPU-accelerated pipelines using Python, Bash, and Shell scripting. His work included integrating quantum chemistry tools like ORCA and Quantum ESPRESSO, optimizing resource allocation, and standardizing documentation to reduce setup time and deployment errors. By archiving legacy examples and enhancing parallel execution support, Nicholas delivered maintainable, cluster-agnostic solutions that improved research throughput and enabled scalable, reproducible scientific computing on HPC infrastructure.
Overall Statistics
Feature vs Bugs
90%Features
Repository Contributions
43Total
Bugs
3
Commits
43
Features
26
Lines of code
361,084
Activity Months8
Your Network
61 people
Work History
January 2026
2 Commits • 1 Features
Jan 1, 20262026-01 Monthly Summary: Delivered ORCA workflow enhancements in the AdvancedResearchComputing/examples repo, focusing on example usage and parallel execution. No major bugs reported for this period. Impact includes enabling researchers to run ORCA simulations on Slurm in parallel, improving throughput and scalability, along with maintainable and discoverable workflow examples.
2 Commits • 1 Features
Jan 1, 20262026-01 Monthly Summary: Delivered ORCA workflow enhancements in the AdvancedResearchComputing/examples repo, focusing on example usage and parallel execution. No major bugs reported for this period. Impact includes enabling researchers to run ORCA simulations on Slurm in parallel, improving throughput and scalability, along with maintainable and discoverable workflow examples.
January 2026
December 2025
3 Commits • 2 Features
Dec 1, 2025December 2025 performance summary for AdvancedResearchComputing/examples focused on delivering robust workflow enhancements and SLURM-ready submission improvements, with a clear emphasis on business value, reliability, and maintainability of HPC pipelines.
December 2025
3 Commits • 2 Features
Dec 1, 2025December 2025 performance summary for AdvancedResearchComputing/examples focused on delivering robust workflow enhancements and SLURM-ready submission improvements, with a clear emphasis on business value, reliability, and maintainability of HPC pipelines.
November 2025
1 Commits • 1 Features
Nov 1, 2025Month: 2025-11 — Delivered a streamlined Quantum ESPRESSO CPU workflow in AdvancedResearchComputing/examples by adding a simplified CPU version example, new input files, and updated SLURM job submission scripts. Legacy examples were archived to reduce confusion and create a clearer, repeatable structure for running simulations, improving reproducibility, onboarding, and execution efficiency in HPC environments. The work delivers tangible business value by accelerating research workflows and enabling scalable use of shared HPC resources.
1 Commits • 1 Features
Nov 1, 2025Month: 2025-11 — Delivered a streamlined Quantum ESPRESSO CPU workflow in AdvancedResearchComputing/examples by adding a simplified CPU version example, new input files, and updated SLURM job submission scripts. Legacy examples were archived to reduce confusion and create a clearer, repeatable structure for running simulations, improving reproducibility, onboarding, and execution efficiency in HPC environments. The work delivers tangible business value by accelerating research workflows and enabling scalable use of shared HPC resources.
November 2025
October 2025
2 Commits • 1 Features
Oct 1, 2025Concise monthly summary for 2025-10: Delivered Wolfram Mathematica SLURM HPC demonstration and optimization in AdvancedResearchComputing/examples. Implemented a demonstration script to run Mathematica on an HPC environment and a SLURM batch script to execute it, with resource configuration to optimize CPU usage per task. Notable commits: d7d7d3fb614ab422cbf94dd9177194b6b55b189a (added example for wolfram-mathematica, readme to be added) and 42afbf019b68faf5a0bff7b2de62d742364c7fb2 (edited batch SLURM script). No major bugs fixed this month. Impact: enables scalable, reproducible Mathematica workflows on HPC, improving experimentation throughput and resource utilization. Technologies/skills demonstrated: HPC orchestration, SLURM, batch scripting, resource optimization, version control, and Mathematica integration.
October 2025
2 Commits • 1 Features
Oct 1, 2025Concise monthly summary for 2025-10: Delivered Wolfram Mathematica SLURM HPC demonstration and optimization in AdvancedResearchComputing/examples. Implemented a demonstration script to run Mathematica on an HPC environment and a SLURM batch script to execute it, with resource configuration to optimize CPU usage per task. Notable commits: d7d7d3fb614ab422cbf94dd9177194b6b55b189a (added example for wolfram-mathematica, readme to be added) and 42afbf019b68faf5a0bff7b2de62d742364c7fb2 (edited batch SLURM script). No major bugs fixed this month. Impact: enables scalable, reproducible Mathematica workflows on HPC, improving experimentation throughput and resource utilization. Technologies/skills demonstrated: HPC orchestration, SLURM, batch scripting, resource optimization, version control, and Mathematica integration.
September 2025
8 Commits • 5 Features
Sep 1, 2025September 2025 monthly summary for AdvancedResearchComputing/examples: Delivered a suite of GPU-accelerated HPC experiments, scalable execution scripts, and documentation improvements that improve reproducibility, onboarding, and research throughput. The month focused on adding GPU-enabled workflows, expanding the FDMNES and PyTorch/R example sets, and cleaning up the repository to reduce noise while enhancing accessibility for ARC cluster users. Key business value and outcomes: - Faster time-to-research: GPU-enabled examples and standardized SLURM scripts shorten setup time for high-performance simulations and ML workloads. - Reproducibility and clarity: Updated READMEs and SLURM configurations provide clear CPU/GPU usage guidance and run-file hygiene across projects. - Scalable HPC readiness: New input configurations and SLURM scripts support TiO2, V2O3, LAPW, multiple scattering, and TDDFT in FDMNES; PyTorch and R examples now include portable, scalable scripts. - Operational cleanliness: Removed large generated outputs to reduce clutter and improve repository navigation and CI sanity. Technologies/skills demonstrated: - GPU-accelerated workflows and CUDA-aware Linux scripting - SLURM workload management and job scripting - PyTorch (CPU/GPU) and CIFAR-10 workflows; R with SLURM-friendly runs - Documentation craftsmanship and HPC usage guidance
8 Commits • 5 Features
Sep 1, 2025September 2025 monthly summary for AdvancedResearchComputing/examples: Delivered a suite of GPU-accelerated HPC experiments, scalable execution scripts, and documentation improvements that improve reproducibility, onboarding, and research throughput. The month focused on adding GPU-enabled workflows, expanding the FDMNES and PyTorch/R example sets, and cleaning up the repository to reduce noise while enhancing accessibility for ARC cluster users. Key business value and outcomes: - Faster time-to-research: GPU-enabled examples and standardized SLURM scripts shorten setup time for high-performance simulations and ML workloads. - Reproducibility and clarity: Updated READMEs and SLURM configurations provide clear CPU/GPU usage guidance and run-file hygiene across projects. - Scalable HPC readiness: New input configurations and SLURM scripts support TiO2, V2O3, LAPW, multiple scattering, and TDDFT in FDMNES; PyTorch and R examples now include portable, scalable scripts. - Operational cleanliness: Removed large generated outputs to reduce clutter and improve repository navigation and CI sanity. Technologies/skills demonstrated: - GPU-accelerated workflows and CUDA-aware Linux scripting - SLURM workload management and job scripting - PyTorch (CPU/GPU) and CIFAR-10 workflows; R with SLURM-friendly runs - Documentation craftsmanship and HPC usage guidance
September 2025
August 2025
11 Commits • 7 Features
Aug 1, 2025August 2025 – AdvancedResearchComputing/examples: Delivered cross‑repo HPC workflow improvements focused on containerized MPI workflows, no‑MPI usability, and cluster‑level documentation hygiene. Implemented CP2K internal MPI in Apptainer, introduced a no‑MPI Dalton workflow, enhanced ParaView and Gaussian 16 readiness with updated SLURM and documentation, added vLLM deployment guidance, and standardized cluster‑wide documentation/scripts for consistent usage on ARC infrastructure. A targeted SLURM account fix for ParaView improved resource allocation accuracy. These changes reduce setup time, improve reproducibility, and enable scalable, containerized workloads on ARC clusters.
August 2025
11 Commits • 7 Features
Aug 1, 2025August 2025 – AdvancedResearchComputing/examples: Delivered cross‑repo HPC workflow improvements focused on containerized MPI workflows, no‑MPI usability, and cluster‑level documentation hygiene. Implemented CP2K internal MPI in Apptainer, introduced a no‑MPI Dalton workflow, enhanced ParaView and Gaussian 16 readiness with updated SLURM and documentation, added vLLM deployment guidance, and standardized cluster‑wide documentation/scripts for consistent usage on ARC infrastructure. A targeted SLURM account fix for ParaView improved resource allocation accuracy. These changes reduce setup time, improve reproducibility, and enable scalable, containerized workloads on ARC clusters.
July 2025
13 Commits • 7 Features
Jul 1, 2025July 2025 monthly summary for AdvancedResearchComputing/examples focused on delivering scalable deployment capabilities, improved documentation, onboarding, and repository hygiene across multiple HPC-oriented examples. The work emphasizes business value by enabling reproducible, cluster-agnostic execution and streamlined user onboarding, while achieving concrete technical milestones across TensorFlow, cuQuantum, SU2/WRF, STREAM, OpenMM, and CP2K workflows.
13 Commits • 7 Features
Jul 1, 2025July 2025 monthly summary for AdvancedResearchComputing/examples focused on delivering scalable deployment capabilities, improved documentation, onboarding, and repository hygiene across multiple HPC-oriented examples. The work emphasizes business value by enabling reproducible, cluster-agnostic execution and streamlined user onboarding, while achieving concrete technical milestones across TensorFlow, cuQuantum, SU2/WRF, STREAM, OpenMM, and CP2K workflows.
July 2025
June 2025
3 Commits • 2 Features
Jun 1, 2025June 2025 monthly summary for AdvancedResearchComputing/examples. Focused on enhancing reproducibility and maintainability of OpenMolcas and related examples by improving SLURM workflow integration, consolidating run instructions, and organizing example directories. Deliverables include a streamlined SLURM submission workflow, clearer documentation, and consistent naming, along with archival of outdated components to reduce confusion for new users. These changes reduce setup time, minimize deployment errors, and lay groundwork for future automation and scalability.
June 2025
3 Commits • 2 Features
Jun 1, 2025June 2025 monthly summary for AdvancedResearchComputing/examples. Focused on enhancing reproducibility and maintainability of OpenMolcas and related examples by improving SLURM workflow integration, consolidating run instructions, and organizing example directories. Deliverables include a streamlined SLURM submission workflow, clearer documentation, and consistent naming, along with archival of outdated components to reduce confusion for new users. These changes reduce setup time, minimize deployment errors, and lay groundwork for future automation and scalability.
Activity
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Quality Metrics
Correctness90.8%
Maintainability89.4%
Architecture88.4%
Performance83.2%
AI Usage20.0%
Skills & Technologies
Programming Languages
BashCC++FortranGoInputInput File FormatLAMMPSMarkdownPython
Technical Skills
BenchmarkingCFDCP2KCode OrganizationComputational PhysicsConfiguration ManagementContainerizationDeep LearningDocumentationGPU ComputingHPCHigh-Performance ComputingLLM DeploymentLinux Shell ScriptingMPI
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