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Pull requests: theochem/gbasis

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Pull requests list

Add CITATION.cff for GBasis journal reference
#225 opened Jan 20, 2026 by lipikaparida-web Loading…
2 of 5 tasks
Add N-center overlap integrals
#224 opened Jan 19, 2026 by aamrindersingh Loading…
3 of 5 tasks
1
added direct support for Basis-Set-Exchange
#223 opened Jan 1, 2026 by Davda-James Loading…
2 tasks done
1
Add screening to point charge and related quantities and tests
#219 opened Oct 26, 2025 by marco-2023 Loading…
4 tasks done
3
Add screening to stress tensor module
#218 opened Oct 25, 2025 by marco-2023 Loading…
5 tasks done
4
Add notebook for screening
#215 opened Sep 29, 2025 by ohzde Loading…
1 of 5 tasks
@FarnazH @marco-2023
Fix pre-commit errors (#192)
#193 opened Jul 10, 2024 by leila-pujal Loading…
2 of 5 tasks
3
Fix memory usage issue in evaluate_density (#121)
#191 opened Jun 26, 2024 by msricher Loading…
5 tasks done
5
Add profiling capabilities to GBasis
#190 opened Jun 26, 2024 by msricher Loading…
5 tasks done
2
Add functions for 1rdms and 2-body exchange hole
#165 opened Jan 29, 2024 by sanchezw17 Loading…
1 of 5 tasks
17
Add nuclear gradient functions
#164 opened Jan 24, 2024 by msricher • Draft
1 of 5 tasks
1
Autograd
#153 opened Jan 11, 2024 by RichRick1 Loading…
@FarnazH @Ali-Tehrani
3
Fix linters and installation using editable mode
#151 opened Jan 10, 2024 by Ali-Tehrani Loading…
1 task
9
Add tests for density evaluations low priority Low priority issue
#94 opened Jun 26, 2019 by kimt33 Loading…
5 tasks done
@FarnazH
7
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