GQCP
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GQCG
The Ghent Quantum Chemistry Package for electronic structure calculations
**Describe the bug** In the most recent CI/CD pipeline, this test is failing. **Additional context** This could be related to disabling the `march=native` flag for Docker builds. As suggested by...
**Describe a change that would improve the code base** Apparently, the DOCI matvec benchmark now takes 12 seconds, but I recall it being around 6 seconds. **Additional context** Maybe this...
**Describe the bug** The Libcint interface leads to segmentation faults on the Docker infrastructure. **To Reproduce** Run the unit test as standalone **Operating system** - Docker: latest **Additional context** This...
**Describe the feature you'd like** An extensive description of the APIs we offer to users and developers. This would entail: - [ ] a detailed documentation of the Python bindings;...
**Describe the feature you'd like** - [ ] I'd like to be able to check convergence of a certain scalar type (like subsequent iterations of the energy). - [ ]...
**Describe the current state of a part of the code** Only `QCMethod::RHF` uses an objective to check if the Fock matrix is actually a diagonal matrix. **Describe a change that...
**Describe the current state of a part of the code** Often, we expose the internals of a class in order to iterate over the objects that are contained by it....
**Describe the current state of a part of the code** Currently, we have implemented `NoPivotLUDecomposition()` as a method of `SquareMatrix`. **Describe a change that would improve the code base** Since...
**Describe the current state of a part of the code** Currently, we don't have any objectives for the CI QCMethods. **Describe a change that would improve the code base** In...
**Describe a change that would improve the code base** It would be good if RMP2 was also converted to the QCMethod/QCModel framework. **Additional context** Since we don't really have 'optimized...