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Issues list

Matrix elements for geometric and orbital Hessians, TDDFT, etc
#139 opened Oct 30, 2024 by susilehtola
Numerical inaccuracies on consumer grade GPUs
#134 opened Jul 8, 2024 by mikovtun
Implement support for auxiliary density DFT
#133 opened Jun 15, 2024 by susilehtola
12
Add CUBE file Generator
#128 opened May 22, 2024 by wavefunction91
Improve CMake Unit Tests
#116 opened Apr 3, 2024 by wavefunction91
Add logging capabilities
#115 opened Apr 1, 2024 by wavefunction91
1
Coulomb potential evaluator new-functionality Adds a capability to GauXC
#96 opened Feb 23, 2024 by susilehtola
1
flexible ordering
#94 opened Jan 25, 2024 by loriab
3
Add HIP to CI
#89 opened Nov 18, 2023 by wavefunction91
Add a fast Laplacian evaluator
#85 opened Nov 15, 2023 by wavefunction91
1
Density Inputs / Potential Outputs Should be Consistent and Flexible for RKS and UKS
#79 opened Oct 24, 2023 by wavefunction91
Value for H radius does not agree with other codes
#77 opened Oct 17, 2023 by wavefunction91
3
Implement superposition of atomic potentials guess new-functionality Adds a capability to GauXC
#74 opened Aug 29, 2023 by susilehtola
3
Implement VV10 non-local correlation new-functionality Adds a capability to GauXC
#73 opened Aug 24, 2023 by susilehtola
2
Implement grid adapted cut-plane method new-functionality Adds a capability to GauXC
#67 opened Aug 12, 2023 by susilehtola
Add Fortran/C Bindings enhancement New feature or request
#66 opened Aug 11, 2023 by wavefunction91
Support for Integrals Required for MC-PDFT new-functionality Adds a capability to GauXC
#65 opened Aug 11, 2023 by wavefunction91
Support periodic boundary conditions new-functionality Adds a capability to GauXC
#64 opened Aug 9, 2023 by susilehtola
9
Evaluation of density variables based on orbital coefficients enhancement New feature or request new-functionality Adds a capability to GauXC
#63 opened Aug 9, 2023 by susilehtola
1
Add support for complex orbitals and basis functions new-functionality Adds a capability to GauXC
#62 opened Aug 9, 2023 by susilehtola
Evaluation of atomic overlap matrices new-functionality Adds a capability to GauXC
#53 opened Jul 3, 2023 by susilehtola
1
4
Adaptive grids from DeMon new-functionality Adds a capability to GauXC
#52 opened Jul 3, 2023 by susilehtola
Adaptive Molpro Grid new-functionality Adds a capability to GauXC
#51 opened Jul 3, 2023 by susilehtola
[CUDA] Need a robust check for MPI <-> device mapping in CUDA bug Something isn't working cuda CUDA related Issue enhancement New feature or request
#3 opened Sep 25, 2020 by wavefunction91
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