wfc extrapolation / MD#1003
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- simulation context: return spla as shared_ptr - md extraplation / nlcglib operators: use shared_ptr - Use shared_ptr for spla_context, beta-projectors. Avoid passing simulation context. - use shared_ptr for beta-projectors, q operator - shared_ptr to store Beta_projectors - add zeros_like for mdarray - unitary similarity transform for diagonal matrix, dia matrix helper - workaround to call lapack ev solver without matrix instead of dmatrix - add SIRIUS_SKIP_WFC_EXTRAPOLATION env variable - add svd to linalg.hpp - missing include - fix a typo in dgmm accblas wrapper - enable distributed wfc in nlcglib - add wfc extrapolation to fortran api - add dgmm (matrix-matrix product with diagonal matrix) - kset add `auto ctx() const` format sirius_api format format format format missing ifdef guard fix python api add nlcglib spack recipe ci: use nlcglib@develop fix recipe python fixes format wfc extrapolation use density projector fix magnetic case cleanup more python fixes wfc extrapolation: always re-orthogonalize add (simple) copy (duplication) routine for wave functions md extrapolation: fix SKIP_WFC_EXTRAPOLATION, refactor SKIP_WFC_EXTRAPOALTION, check value call_sirius -> dump core if `SIRIUS_COREDUMP=1` env is defined format format indent pragma increase container build timeout cosmetics compute rotations matrices before for loop format add openmp pragma add missing line nlcg cleanup args TODO try-catch typo add expected.hpp / c++20 sync spack recipe add ne_diff output change tol_ne=1e-10 numpy update (asarray) add fmt python numpy.asarray newton minimization refactor update sirius.f90 return ne_diff meaningful tolerance
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Changes in SIRIUS library/core:
SIRIUS_COREDUMP, if setcall_siriusdoes not run intry-exceptblockauto ctx() const