cp2k/cp2k
Aug 2025 – Aug 2025
1 Month active
Languages Used
Fortran
Technical Skills
Basis Set DevelopmentComputational ChemistryFortran ProgrammingQuantum Chemistry
RemiPasquier
PROFILE
Remipasquier
Pradeep contributed to the cp2k/cp2k repository by developing and integrating new augmented all-electron basis sets to improve the accuracy and scope of excited-state and RI-MP2 quantum chemistry calculations. Using Fortran and leveraging expertise in basis set development and computational chemistry, Pradeep expanded the dataset to include additional elements such as Mg, Al, Si, P, and Cl, addressing user needs for broader applicability. The work also included refining data terminology for consistency, replacing ambiguous terms with precise metrics. These targeted enhancements improved data reliability and clarity, supporting more accurate downstream analyses and maintaining high standards of data representation within the project.
Overall Statistics
Feature vs Bugs
50%Features
Repository Contributions
3Total
Bugs
1
Commits
3
Features
1
Lines of code
37,156
Activity Months1
Your Network
140 people
Work History
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.
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
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 ProgrammingQuantum Chemistry
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