cp2k/cp2k
Aug 2025 – Dec 2025
2 Months active
Languages Used
Fortran
Technical Skills
Basis Set DevelopmentComputational ChemistryFortran ProgrammingQuantum ChemistryFortran programmingnumerical methods
RemiPasquier
PROFILE
Remipasquier
R. Pradeep contributed to the cp2k/cp2k repository by developing new augmented all-electron basis sets to improve the accuracy and applicability of excited-state and RI-MP2 quantum chemistry workflows. Using Fortran and leveraging expertise in basis set development and computational chemistry, Pradeep expanded support to additional elements and enhanced data consistency by refining terminology within the BASIS_RI_AUG_MOLOPT dataset. In a separate feature, Pradeep extended the bibliography module to better document and cite GW calculations, integrating references for both large- and small-cell workflows. The work demonstrated careful attention to data quality, reproducibility, and alignment with evolving scientific and publication standards.
Overall Statistics
Feature vs Bugs
67%Features
Repository Contributions
4Total
Bugs
1
Commits
4
Features
2
Lines of code
37,174
Activity Months2
Your Network
141 peopleShared Repositories
48
Work History
December 2025
1 Commits • 1 Features
Dec 1, 2025December 2025 performance summary: Key feature delivered—enhancements to the bibliography module in cp2k/cp2k to improve documentation and citation for GW workflows in large- and small-cell calculations. No major bugs fixed this month. Overall impact: enhances reproducibility and scholarly traceability for GW results, reducing user friction when citing publications. Technologies/skills demonstrated: module extension, precise commit-level changes, and integration of external publications into documentation; strong alignment with publication workflows.
1 Commits • 1 Features
Dec 1, 2025December 2025 performance summary: Key feature delivered—enhancements to the bibliography module in cp2k/cp2k to improve documentation and citation for GW workflows in large- and small-cell calculations. No major bugs fixed this month. Overall impact: enhances reproducibility and scholarly traceability for GW results, reducing user friction when citing publications. Technologies/skills demonstrated: module extension, precise commit-level changes, and integration of external publications into documentation; strong alignment with publication workflows.
December 2025
August 2025
3 Commits • 1 Features
Aug 1, 2025In August 2025, delivered targeted enhancements to cp2k/cp2k that broadened both accuracy and applicability for excited-state and RI-MP2 workflows, while ensuring data quality. The work focused on adding augmented all-electron basis sets and correcting data terminology to maintain consistency across the BASIS_RI_AUG_MOLOPT dataset. These changes are aligned with end-user needs for more accurate excited-state calculations and expanded element coverage, with clear, reliable data representations to minimize confusion in downstream analyses.
August 2025
3 Commits • 1 Features
Aug 1, 2025In August 2025, delivered targeted enhancements to cp2k/cp2k that broadened both accuracy and applicability for excited-state and RI-MP2 workflows, while ensuring data quality. The work focused on adding augmented all-electron basis sets and correcting data terminology to maintain consistency across the BASIS_RI_AUG_MOLOPT dataset. These changes are aligned with end-user needs for more accurate excited-state calculations and expanded element coverage, with clear, reliable data representations to minimize confusion in downstream analyses.
Activity
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Quality Metrics
Correctness100.0%
Maintainability100.0%
Architecture100.0%
Performance100.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
Fortran
Technical Skills
Basis Set DevelopmentComputational ChemistryFortran ProgrammingFortran programmingQuantum Chemistrynumerical methodsscientific computing
Repositories Contributed To
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