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Merge pull request #300903 from sheepforce/libint

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libint: 2.8.2 -> 2.9.0
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Markus Kowalewski 2024-04-03 07:31:48 +00:00 committed by GitHub
commit d03a448222
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GPG key ID: B5690EEEBB952194
1 changed files with 4 additions and 4 deletions
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8
pkgs/development/libraries/libint/default.nix
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@ -109,7 +109,7 @@ assert (builtins.elem shellSet [ "standard" "orca" ]);
let let
pname = "libint"; pname = "libint";
version = "2.8.1"; version = "2.9.0";
meta = with lib; { meta = with lib; {
description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions"; description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
@ -126,7 +126,7 @@ let
owner = "evaleev"; owner = "evaleev";
repo = pname; repo = pname;
rev = "v${version}"; rev = "v${version}";
hash = "sha256-0QWOJUjK7Jq4KCk77vNIrBNKOzPcc/1+Ji13IN5xUKM="; hash = "sha256-y+Mo8J/UWDrkkNEDAoostb/k6jrhYYeU0u9Incrd2cE=";
}; };
# Replace hardcoded "/bin/rm" with normal "rm" # Replace hardcoded "/bin/rm" with normal "rm"
@ -139,7 +139,7 @@ let
tests/eri/Makefile \ tests/eri/Makefile \
tests/hartree-fock/Makefile \ tests/hartree-fock/Makefile \
tests/unit/Makefile; do tests/unit/Makefile; do
substituteInPlace $f --replace "/bin/rm" "rm" substituteInPlace $f --replace-warn "/bin/rm" "rm"
done done
''; '';
@ -211,7 +211,7 @@ let
buildInputs = [ boost eigen ]; buildInputs = [ boost eigen ];
# Default is just "double", but SSE2 is available on all x86_64 CPUs. # Default is just "double", but SSE2 is available on all x86_64 CPUs.
# AVX support is advertised, but does not work in 2.6 (possibly in 2.7). # AVX support is advertised, but does not work.
# Fortran interface is incompatible with changing the LIBINT2_REALTYPE. # Fortran interface is incompatible with changing the LIBINT2_REALTYPE.
cmakeFlags = [ cmakeFlags = [
"-DLIBINT2_SHGAUSS_ORDERING=${shGaussOrd}" "-DLIBINT2_SHGAUSS_ORDERING=${shGaussOrd}"