FAIR-Chem/fairchem
Jan 2025 – Dec 2025
4 Months active
Languages Used
PythonMarkdownTOMLShell
Technical Skills
Data HandlingDataset ManagementPytestTestingConfiguration ManagementData Management
Vahe Gharakhanyan
PROFILE
Vahe Gharakhanyan
Worked on the FAIR-Chem/fairchem repository, delivering four features over four months focused on molecular simulation workflows and data reliability. Developed the FastCSP workflow for accelerated molecular crystal structure prediction, integrating Genarris-based structure generation, machine learning relaxation, and SLURM HPC orchestration with standardized Parquet data handling. Enhanced dataset management by releasing the OMC25 dataset, including VASP input generation scripts and comprehensive documentation. Improved testing infrastructure by implementing parameterized and metadata-driven tests for dataset handling, chirality graph generation, and molecular relaxation, using Python, Pytest, and Pymatgen. Prioritized maintainability, reproducibility, and robust automation to support scalable scientific computing pipelines.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
6Total
Bugs
0
Commits
6
Features
4
Lines of code
4,916
Activity Months4
Your Network
2810 peopleSame Organization
@meta.com2798
Peter RongMember
Zain RizviMember
Aahan AggarwalMember
Aliaksei AndreyeuMember
Arjun ChaturvediMember
Aaron PollackMember
Aaryaman SagarMember
Aashay GaikwadMember
Ajanthan AsogamoorthyMember
Work History
December 2025
2 Commits • 1 Features
Dec 1, 2025December 2025 monthly summary for FAIR-Chem/fairchem: Delivered targeted testing enhancements for chirality graph generation and molecular relaxation, with cross-library validation against pymatgen to ensure robust, regression-free behavior; established stronger test coverage and framework support to accelerate future development.
2 Commits • 1 Features
Dec 1, 2025December 2025 monthly summary for FAIR-Chem/fairchem: Delivered targeted testing enhancements for chirality graph generation and molecular relaxation, with cross-library validation against pymatgen to ensure robust, regression-free behavior; established stronger test coverage and framework support to accelerate future development.
December 2025
September 2025
1 Commits • 1 Features
Sep 1, 20252025-09 Monthly Summary for FAIR-Chem/fairchem: Delivered the FastCSP Workflow for Accelerated Molecular Crystal Structure Prediction, enabling end-to-end structure generation, ML-based relaxation, and advanced filtering with robust HPC integration and standardized data handling. This aligns with business goals of faster discovery cycles, scalable compute utilization, and improved data reproducibility.
September 2025
1 Commits • 1 Features
Sep 1, 20252025-09 Monthly Summary for FAIR-Chem/fairchem: Delivered the FastCSP Workflow for Accelerated Molecular Crystal Structure Prediction, enabling end-to-end structure generation, ML-based relaxation, and advanced filtering with robust HPC integration and standardized data handling. This aligns with business goals of faster discovery cycles, scalable compute utilization, and improved data reproducibility.
August 2025
2 Commits • 1 Features
Aug 1, 2025Month: 2025-08 — Delivered the OMC25 dataset release for FAIR-Chem/fairchem, including VASP input generation scripts and configuration files for relaxation and static calculations, plus a CIF-to-VASP input processor. Updated documentation to include OMC25 in the dataset listings and added a new calculation details page outlining calculation specifics, format, and citation. Licensing/README refreshed to reflect the release. No major bugs fixed this month, with a focus on release readiness and documentation quality.
2 Commits • 1 Features
Aug 1, 2025Month: 2025-08 — Delivered the OMC25 dataset release for FAIR-Chem/fairchem, including VASP input generation scripts and configuration files for relaxation and static calculations, plus a CIF-to-VASP input processor. Updated documentation to include OMC25 in the dataset listings and added a new calculation details page outlining calculation specifics, format, and citation. Licensing/README refreshed to reflect the release. No major bugs fixed this month, with a focus on release readiness and documentation quality.
August 2025
January 2025
1 Commits • 1 Features
Jan 1, 2025January 2025: Focused on improving dataset handling robustness and test coverage for FAIR-Chem/fairchem. Implemented a comprehensive test suite for LmdbDataset and dataset creation, refactored configuration to pytest fixtures, and added a metadata-based subsetting test to ensure reliability of dataset operations. No major bugs fixed this month; impact centers on higher data pipeline reliability and maintainability.
January 2025
1 Commits • 1 Features
Jan 1, 2025January 2025: Focused on improving dataset handling robustness and test coverage for FAIR-Chem/fairchem. Implemented a comprehensive test suite for LmdbDataset and dataset creation, refactored configuration to pytest fixtures, and added a metadata-based subsetting test to ensure reliability of dataset operations. No major bugs fixed this month; impact centers on higher data pipeline reliability and maintainability.
Activity
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Quality Metrics
Correctness96.6%
Maintainability88.4%
Architecture90.0%
Performance85.0%
AI Usage23.4%
Skills & Technologies
Programming Languages
MarkdownPythonShellTOML
Technical Skills
ASEConfiguration ManagementCrystal Structure PredictionData EngineeringData HandlingData ManagementDataset ManagementDocumentationFAIRChemGenarrisHigh-Performance Computing (HPC)Machine LearningPymatgenPytestPython
Repositories Contributed To
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