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openmolcas: remove static libraries in output (#352074)

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Markus Kowalewski 2024-10-30 16:15:18 +01:00 committed by GitHub
commit 5d3d5b89df
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1 changed files with 83 additions and 60 deletions
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143
pkgs/applications/science/chemistry/openmolcas/default.nix
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@ -1,34 +1,45 @@
{ lib
, stdenv
, fetchFromGitLab
, fetchFromGitHub
, cmake
, gfortran
, perl
, blas-ilp64
, hdf5-cpp
, python3
, texliveMinimal
, armadillo
, libxc
, makeWrapper
, gsl
, boost180
, autoPatchelfHook
, enableQcmaquis ? false
{
lib,
stdenv,
fetchFromGitLab,
fetchFromGitHub,
cmake,
gfortran,
perl,
blas-ilp64,
hdf5-cpp,
python3,
texliveMinimal,
armadillo,
libxc,
makeWrapper,
gsl,
boost180,
autoPatchelfHook,
enableQcmaquis ? false,
# Note that the CASPT2 module is broken with MPI
# See https://gitlab.com/Molcas/OpenMolcas/-/issues/169
, enableMpi ? false
, mpi
, globalarrays
enableMpi ? false,
mpi,
globalarrays,
}:
assert blas-ilp64.isILP64;
assert lib.elem blas-ilp64.passthru.implementation [ "openblas" "mkl" ];
assert lib.elem blas-ilp64.passthru.implementation [
"openblas"
"mkl"
];
assert enableQcmaquis -> lib.elem blas-ilp64.passthru.implementation "mkl";
let
python = python3.withPackages (ps: with ps; [ six pyparsing numpy h5py ]);
python = python3.withPackages (
ps: with ps; [
six
pyparsing
numpy
h5py
]
);
qcmaquisSrc = fetchFromGitHub {
owner = "qcscine";
repo = "qcmaquis";
@ -84,41 +95,48 @@ stdenv.mkDerivation rec {
autoPatchelfHook
];
buildInputs = [
blas-ilp64.passthru.provider
hdf5-cpp
python
armadillo
libxc
gsl.dev
boost180
] ++ lib.optionals enableMpi [
mpi
globalarrays
];
buildInputs =
[
blas-ilp64.passthru.provider
hdf5-cpp
python
armadillo
libxc
gsl.dev
boost180
]
++ lib.optionals enableMpi [
mpi
globalarrays
];
passthru = lib.optionalAttrs enableMpi { inherit mpi; };
cmakeFlags = [
"-DOPENMP=ON"
"-DLINALG=OpenBLAS"
"-DTOOLS=ON"
"-DHDF5=ON"
"-DFDE=ON"
"-DEXTERNAL_LIBXC=${lib.getDev libxc}"
(lib.strings.cmakeBool "DMRG" enableQcmaquis)
(lib.strings.cmakeBool "NEVPT2" enableQcmaquis)
"-DCMAKE_SKIP_BUILD_RPATH=ON"
] ++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [
"-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}"
"-DLINALG=OpenBLAS"
] ++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [
"-DMKLROOT=${blas-ilp64.passthru.provider}"
"-DLINALG=MKL"
] ++ lib.optionals enableMpi [
"-DGA=ON"
"-DMPI=ON"
];
cmakeFlags =
[
"-DOPENMP=ON"
"-DTOOLS=ON"
"-DHDF5=ON"
"-DFDE=ON"
"-DEXTERNAL_LIBXC=${lib.getDev libxc}"
(lib.strings.cmakeBool "DMRG" enableQcmaquis)
(lib.strings.cmakeBool "NEVPT2" enableQcmaquis)
"-DCMAKE_SKIP_BUILD_RPATH=ON"
(lib.strings.cmakeBool "BUILD_STATIC_LIBS" stdenv.hostPlatform.isStatic)
(lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
]
++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [
"-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}"
"-DLINALG=OpenBLAS"
]
++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [
"-DMKLROOT=${blas-ilp64.passthru.provider}"
"-DLINALG=MKL"
]
++ lib.optionals enableMpi [
"-DGA=ON"
"-DMPI=ON"
];
preConfigure = lib.optionalString enableMpi ''
export GAROOT=${globalarrays};
@ -148,13 +166,18 @@ stdenv.mkDerivation rec {
wrapProgram $out/bin/pymolcas --set MOLCAS $out
'';
meta = with lib; {
meta = {
description = "Advanced quantum chemistry software package";
homepage = "https://gitlab.com/Molcas/OpenMolcas";
maintainers = [ maintainers.markuskowa ];
license = with licenses; [ lgpl21Only bsd3 ];
platforms = [ "aarch64-linux" "x86_64-linux" ];
maintainers = [ lib.maintainers.markuskowa ];
license = with lib.licenses; [
lgpl21Only
bsd3
];
platforms = [
"aarch64-linux"
"x86_64-linux"
];
mainProgram = "pymolcas";
};
}