gpaw: init at 22.8.0 #188948
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gpaw: init at 22.8.0 #188948
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ofborg
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markuskowa
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libvdwxc: passthru mpi and do checks libvdwxc: formatting libvdwxc: fix evaluation
gpaw: use passthru fftw from libvdwxc gpaw: fixes
markuskowa
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Sep 7, 2022
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Description of changes
Part of the ongoing effort to upstream packages from the NixOS-Qchem overlay (Nix-QChem/NixOS-QChem#146). This adds the GPAW package for condensed phase DFT.
The GPAW dependency LibVdwXC has also been added and requires a commit from master shortly after the latest stable release to work with GPAW.
GPAW requires an MPI-capable FFTW to work in parallel which is overriden on the fly. Not sure if this is the preferred option to do these things.
Things done
sandbox = trueset innix.conf? (See Nix manual)nix-shell -p nixpkgs-review --run "nixpkgs-review rev HEAD". Note: all changes have to be committed, also see nixpkgs-review usage./result/bin/)nixos/doc/manual/md-to-db.shto update generated release notes