Augustin Bussy

CP2K fails with large cells and high number of OMP threads

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A question in the google group (https://groups.google.com/g/cp2k/c/dfuWp6UaIOY) sparked an investigation into the behaviour of the wavelet Poisson solver. Running a calculation with a 50A x 50A x 50A cell and...

Inconsistencies when reading reference trajectories in MD

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I have been made aware of problems regarding the parsing of reference trajectories in `MOTION%MD%REFTRAJ`. I had a look hoping for a quick fix but the issue is actually quite...

This is a new build recipe for the [nlcglib](https://github.com/simonpintarelli/nlcglib) library, providing a set of nonlinear CG (conjugated gradient) methods for wave-function minimization in DFT (density functional theory). We made the...

This PR enables the direct reading of standard pseudopotential UPF files with version >= 2, without the need for the `upf_to_json` tool. The `pugixml` library is used for this purpose....

[fix] Fixed bug in direct XML parsing of UPF v2 PPs

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Fixed bug when parsing UPF files without NLCC. When there is no core correction, the default `json` behavior is to allocate an array for it filled with zeros. So far,...

Added PP radial grid cutoff as input paramter

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Currently, in SIRIUS, there is a hard coded cutoff of 10 a.u. on the PP radial grids for integration. This is a protection against badly generated PPs that do not...

DBCSR performs very poorly on GH200, when there are large blocks

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I am currently testing CP2K on the new CSCS machines with GH200 chips. In most cases, DBCSR behaves well (e.g. with the `benchmarks/QS/H2O-XXX.inp`) tests. However, when large block sizes are...

Minor refactoring of the FFTs

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In this PR, I propose some refactoring of the FFTs, in order to try and help disentangle the massive `PlaneWaveBasis` type. The rational behind the proposed changes is that FFTs...

Enhance user experience with MPI

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This PR aims at enhancing the user experience when using MPI parallelization by not stopping when `n_ranks > n_kpt`. The current solution of stopping execution with an error message is...

This a follow up of PR #9580. Since Libxc v7.0.0 was released in the meantime, the previous PR (update to v6.2.2) was closed before merging. The following is essentially the...