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[release] v7.6.0 #1012
[release] v7.6.0 #1012
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cp2k is ready for the new release. the toolchain is updated as well. Just need to update the spack recipe |
It would be nice if we squeeze PR #1016 in this release. We are getting close to a first integration of SIRIUS in DFTK, and the changes to the API will need to be officially released in order to create a |
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I am good with it as soon as this PR is ready for merging. I will update cp2k build system after the tag is created.
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Happy to help with the Spack package(s) once the release is done.
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I've added an update related to spla (copied from spack upstream). The rest looks good to me.
Summary of changes: - update main licence to BSD 3-clause and simplify licence boilerplate in the sources - list of authors and contributors - generate header file with API functions for Julia bindings - direct reading of XML UPF-v2 files using pugixml library - cleanup of tests and unit tests - introduce real_occupation_matrix setting to enforce Hubbard matrix to be strictly real - add pseudopotential radial grid cutoff as a parameter instead of a hardcoded 10 a.u. value - add a code to generate smooth initial magnetisation at a slightly higher initialisation cost - 'atom' utility is updated to generate high-accuracy LAPW species - switch to GSL ODE solver for radial equation - 3-rd order radial derivatives for LAPW functions - API to set local and non-local occupancy matrices - API to return major, minor version and revision - issue a warning for non-optimal k-parallelization - remove unused input parameters from the schema and move some input parameters to a more logical location - use strong type for more indices - iterator over split index - save magnetisation in JSON output Fixes: - sirius_add_hubbard_atom_pair() contained a bug - init_atoms_to_grid_idx() is now called only in magnetic case - performance fix for symmetrisation of muffin-tin functions and occupation matrices - bug-fix in IORA o1 radial integrals - sirius_set_nonlocal_occupation_matrix(): count spin index starting from 0 - sirius_get_wave_functions(): handle spin index properly - linear solver for metals now properly handles k and k+q occupancies - compute and print DFT total energy and free energy separately
TODO: