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Merge pull request #299273 from NickCao/toml-f 

xTB ecosystem: build with meson, fix (cross) compilation
This commit is contained in:
Nick Cao 2024-03-27 10:37:37 -04:00 committed by GitHub
parent a5f24ada49 ab2cbefcf9
commit 9240e01b0f
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
10 changed files with 75 additions and 88 deletions
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20
pkgs/development/libraries/science/chemistry/dftd4/default.nix
View File

@ -1,8 +1,11 @@
{ stdenv
, lib
, fetchFromGitHub
, cmake
, gfortran
, meson
, ninja
, pkg-config
, python3
, blas
, lapack
, mctc-lib
@ -23,23 +26,20 @@ stdenv.mkDerivation rec {
hash = "sha256-VIV9953hx0MZupOARdH+P1h7JtZeJmTlqtO8si+lwdU=";
};
nativeBuildInputs = [ cmake gfortran ];
nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
buildInputs = [ blas lapack mctc-lib mstore multicharge ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
doCheck = true;
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
patchShebangs --build \
config/install-mod.py \
app/tester.py
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
'';

20
pkgs/development/libraries/science/chemistry/mctc-lib/default.nix
View File

@ -2,9 +2,11 @@
, lib
, fetchFromGitHub
, gfortran
, meson
, ninja
, pkg-config
, python3
, json-fortran
, cmake
}:
stdenv.mkDerivation rec {
@ -18,24 +20,18 @@ stdenv.mkDerivation rec {
hash = "sha256-AXjg/ZsitdDf9fNoGVmVal1iZ4/sxjJb7A9W4yye/rg=";
};
nativeBuildInputs = [ gfortran pkg-config cmake ];
nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
buildInputs = [ json-fortran ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
postPatch = ''
patchShebangs --build config/install-mod.py
'';
meta = with lib; {
description = "Modular computation tool chain library";
mainProgram = "mctc-convert";

15
pkgs/development/libraries/science/chemistry/mstore/default.nix
View File

@ -1,8 +1,11 @@
{ stdenv
, lib
, fetchFromGitHub
, cmake
, gfortran
, meson
, ninja
, pkg-config
, python3
, mctc-lib
}:
@ -17,22 +20,16 @@ stdenv.mkDerivation rec {
hash = "sha256-dN2BulLS/ENRFVdJIrZRxgBV8S4d5+7BjTCGnhBbf4I=";
};
nativeBuildInputs = [ cmake gfortran ];
nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
buildInputs = [ mctc-lib ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
patchShebangs --build config/install-mod.py
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
meta = with lib; {
description = "Molecular structure store for testing";
license = licenses.asl20;

29
pkgs/development/libraries/science/chemistry/multicharge/default.nix
View File

@ -1,8 +1,12 @@
{ stdenv
, lib
, fetchFromGitHub
, cmake
, fetchpatch2
, gfortran
, meson
, ninja
, pkg-config
, python3
, blas
, lapack
, mctc-lib
@ -22,23 +26,28 @@ stdenv.mkDerivation rec {
hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
};
nativeBuildInputs = [ cmake gfortran ];
patches = [
# Fix finding of MKL for Intel 2021 and newer
# Also fix finding mstore
# https://github.com/grimme-lab/multicharge/pull/20
(fetchpatch2 {
url = "https://github.com/grimme-lab/multicharge/commit/98a11ac524cd2a1bd9e2aeb8f4429adb2d76ee8.patch";
hash = "sha256-zZ2pcbyaHjN2ZxpMhlqUtIXImrVsLk/8WIcb9IYPgBw=";
})
];
nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
buildInputs = [ blas lapack mctc-lib mstore ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
doCheck = true;
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
patchShebangs --build config/install-mod.py
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
'';

17
pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
View File

@ -2,7 +2,9 @@
, lib
, fetchFromGitHub
, gfortran
, cmake
, meson
, ninja
, pkg-config
, mctc-lib
, mstore
, toml-f
@ -22,21 +24,12 @@ stdenv.mkDerivation rec {
hash = "sha256-dfXiKKCGJ69aExSKpVC3Bp//COy256R9PDyxCNmDsfo=";
};
nativeBuildInputs = [ cmake gfortran ];
nativeBuildInputs = [ gfortran meson ninja pkg-config ];
buildInputs = [ mctc-lib mstore toml-f blas ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
@ -47,7 +40,7 @@ stdenv.mkDerivation rec {
mainProgram = "s-dftd3";
license = with licenses; [ lgpl3Only gpl3Only ];
homepage = "https://github.com/dftd3/simple-dftd3";
platforms = [ "x86_64-linux" ];
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}

21
pkgs/development/libraries/science/chemistry/tblite/default.nix
View File

@ -2,8 +2,10 @@
, lib
, fetchFromGitHub
, fetchpatch
, cmake
, gfortran
, meson
, ninja
, pkg-config
, blas
, lapack
, mctc-lib
@ -35,13 +37,12 @@ stdenv.mkDerivation rec {
})
];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
'';
nativeBuildInputs = [ cmake gfortran ];
nativeBuildInputs = [
gfortran
meson
ninja
pkg-config
];
buildInputs = [
blas
@ -56,10 +57,6 @@ stdenv.mkDerivation rec {
outputs = [ "out" "dev" ];
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2

7
pkgs/development/libraries/science/chemistry/tblite/python.nix
View File

@ -1,4 +1,6 @@
{ buildPythonPackage
{ lib
, buildPythonPackage
, pythonAtLeast
, fetchpatch
, meson
, ninja
@ -15,6 +17,7 @@
, toml-f
, multicharge
, dftd4
, setuptools
}:
buildPythonPackage {
@ -27,6 +30,8 @@ buildPythonPackage {
pkg-config
gfortran
mctc-lib
] ++ lib.optionals (pythonAtLeast "3.12") [
setuptools
];
buildInputs = [

15
pkgs/development/libraries/test-drive/default.nix
View File

@ -1,4 +1,4 @@
{ stdenv, lib, fetchFromGitHub, gfortran, cmake }:
{ stdenv, lib, fetchFromGitHub, gfortran, meson, ninja, mesonEmulatorHook }:
stdenv.mkDerivation rec {
pname = "test-drive";
@ -11,21 +11,18 @@ stdenv.mkDerivation rec {
hash = "sha256-ObAnHFP1Hp0knf/jtGHynVF0CCqK47eqetePx4NLmlM=";
};
postPatch = ''
substituteInPlace config/template.pc \
--replace 'libdir=''${prefix}/@CMAKE_INSTALL_LIBDIR@' "libdir=@CMAKE_INSTALL_LIBDIR@" \
--replace 'includedir=''${prefix}/@CMAKE_INSTALL_INCLUDEDIR@' "includedir=@CMAKE_INSTALL_INCLUDEDIR@"
'';
nativeBuildInputs = [
gfortran
cmake
meson
ninja
] ++ lib.optionals (!stdenv.buildPlatform.canExecute stdenv.hostPlatform) [
mesonEmulatorHook
];
meta = with lib; {
description = "Procedural Fortran testing framework";
homepage = "https://github.com/fortran-lang/test-drive";
license = with licenses; [ asl20 mit ] ;
license = with licenses; [ asl20 mit ];
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};

18
pkgs/development/libraries/toml-f/default.nix
View File

@ -2,7 +2,9 @@
, lib
, fetchFromGitHub
, gfortran
, cmake
, meson
, ninja
, pkg-config
, test-drive
}:
@ -17,29 +19,19 @@ stdenv.mkDerivation rec {
hash = "sha256-+cac4rUNpd2w3yBdH1XoCKdJ9IgOHZioZg8AhzGY0FE=";
};
nativeBuildInputs = [ gfortran cmake ];
nativeBuildInputs = [ gfortran meson ninja pkg-config ];
buildInputs = [ test-drive ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
meta = with lib; {
description = "TOML parser implementation for data serialization and deserialization in Fortran";
license = with licenses; [ asl20 mit ];
homepage = "https://github.com/toml-f/toml-f";
platforms = [ "x86_64-linux" ];
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}

1
pkgs/development/python-modules/pyscf/default.nix
View File

@ -84,6 +84,7 @@ buildPythonPackage rec {
"test_n3_cis_ewald"
"test_veff"
"test_collinear_kgks_gga"
"test_libxc_gga_deriv4"
];
pytestFlagsArray = [