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psi4: fix chemps2 cmake, update libint commit, reenable adcc
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sheepforce committed Aug 2, 2023
1 parent 10e3ca3 commit 5f85d9f
Showing 1 changed file with 11 additions and 6 deletions.
17 changes: 11 additions & 6 deletions pkgs/apps/psi4/default.nix
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,6 @@
, pkg-config
, writeTextFile
, cmake
, ninja
, perl
, gfortran
, python
Expand Down Expand Up @@ -61,6 +60,11 @@ let
cmake -Bbuild ${toString specialInstallCmakeFlags}
cd build
'';

postFixup = ''
substituteInPlace $out/share/cmake/CheMPS2/CheMPS2Config.cmake \
--replace "1.14.1-2" "1.14.1"
'';
});

dkh_ = dkh.overrideAttrs (oldAttrs: rec {
Expand All @@ -78,10 +82,10 @@ let
});

libintName = "new-cmake-2023-take2-b";
libintRev = "577d295947c0baab8560a51fc437a3c992b5c5c9"; # Pinned commit from "new-cmake-2023-take2-b"
libintRev = "0eca57e412cd93c72c01fa0173698f9a082b475b"; # Pinned commit from "new-cmake-2023-take2-b"
libintSrc = fetchurl {
url = "https://github.com/loriab/libint/archive/${libintRev}.zip";
hash = "sha256-sulMRuGFAhpCzWd7nP4FC3IcI1oJsdYykTPI0MRgDN4=";
hash = "sha256-zUBavteieAoqikYdJrZccs1AeSbAjyF04vUkltMhmvE=";
};

testInputs = {
Expand Down Expand Up @@ -230,10 +234,11 @@ buildPythonPackage rec {
"-DENABLE_libefp=ON"
# CheMPS2
"-DENABLE_CheMPS2=ON"
# Prefix path for all external packages
"-DCMAKE_PREFIX_PATH=\"${gau2grid};${libxc};${qcelemental};${pcmsolver_};${dkh_};${libefp};${chemps2_};${libecpint};${cppe}\""
"-DCheMPS2_DIR=${chemps2_}"
# ADCC
#"-DENABLE_adcc=ON"
"-DENABLE_adcc=ON"
# Prefix path for all external packages
"-DCMAKE_PREFIX_PATH=\"${gau2grid};${libxc};${qcelemental};${pcmsolver_};${dkh_};${libefp};${chemps2_};${libecpint};${cppe};${adcc}\""
];

format = "other";
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