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
Worked on the cp2k/cp2k repository to deliver targeted enhancements for quantum chemistry workflows, focusing on both data quality and user experience. Developed and integrated new augmented all-electron basis sets to improve accuracy and broaden applicability for excited-state and RI-MP2 calculations, using Fortran and expertise in basis set development. Improved data consistency by refining terminology within the BASIS_RI_AUG_MOLOPT dataset, reducing ambiguity for downstream users. Additionally, extended the bibliography module to support GW calculations by integrating references for large- and small-cell workflows, enhancing documentation and citation traceability. Demonstrated skills in computational chemistry, scientific computing, and numerical methods throughout.
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
164 peopleWork 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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