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25 Open 22 Closed
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Issues list

Becke rules and PySCF
#94 opened Nov 26, 2024 by susilehtola
Quadrature with conformal maps
#93 opened May 31, 2024 by susilehtola
1
Minimal basis non-integer Slater-type orbital wave functions
#88 opened Oct 12, 2023 by susilehtola
Atomic densities from Slater's rules
#87 opened Oct 12, 2023 by susilehtola
Hirshfeld partitioning
#86 opened Oct 3, 2023 by susilehtola
Savin partitioning
#79 opened Sep 13, 2023 by susilehtola
Gauss-Maxwell quadrature
#76 opened Aug 17, 2023 by susilehtola
NWChem erf partitioning
#74 opened Aug 11, 2023 by susilehtola
Add Fortran/C API
#72 opened Aug 11, 2023 by wavefunction91
Franchini et al atomic partitioning
#69 opened Aug 9, 2023 by susilehtola
Add Atomic Partitioning Weight Modifications
#68 opened Aug 9, 2023 by wavefunction91
1
@wavefunction91
Delley partitioning
#60 opened Aug 2, 2023 by susilehtola
1
1
Sinc based quadrature enhancement New feature or request new-quadrature Adds a new quadrature rule
#59 opened Jul 31, 2023 by susilehtola
Implement Gauss-Jacobi Quadrature Rule enhancement New feature or request new-quadrature Adds a new quadrature rule
#55 opened Jul 15, 2023 by wavefunction91
1
Implement Golub-Welsch Algorithm for Numerical Quadrature Rule Generation enhancement New feature or request
#54 opened Jul 15, 2023 by wavefunction91
2 tasks
Include license boilerplates ci-cd Changes to the CI/CD pipeline
#53 opened Jul 12, 2023 by susilehtola
@wavefunction91
1
Add Gauss-Chebyshev Variant of Mura-Knowles Quadrature enhancement New feature or request new-quadrature Adds a new quadrature rule
#51 opened Jul 11, 2023 by wavefunction91
Remove Internal Bounds Transformations for Primitive Quadratures
#42 opened Jul 9, 2023 by wavefunction91
1 of 2 tasks
Product quadratures enhancement New feature or request new-quadrature Adds a new quadrature rule
#41 opened Jul 9, 2023 by susilehtola
Angular grids from Peels and Knizia enhancement New feature or request new-quadrature Adds a new quadrature rule
#36 opened Jul 9, 2023 by susilehtola
Add clang-format Linter Action ci-cd Changes to the CI/CD pipeline
#25 opened Jul 6, 2023 by wavefunction91
1
Standard Grids
#17 opened Jul 3, 2023 by wavefunction91
4 tasks
Implement double-exponential radial quadrature enhancement New feature or request new-quadrature Adds a new quadrature rule
#13 opened Jul 2, 2023 by susilehtola
4
Implement Lindh-Malmqvist-Gagliardi radial quadrature enhancement New feature or request new-quadrature Adds a new quadrature rule
#11 opened Jul 2, 2023 by susilehtola
1
1
Implement Baker–Andzelm–Scheiner–Delley radial grids enhancement New feature or request new-quadrature Adds a new quadrature rule
#10 opened Jul 2, 2023 by susilehtola
1
1
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