diff --git a/pkgs/development/libraries/science/chemistry/dftd4/default.nix b/pkgs/development/libraries/science/chemistry/dftd4/default.nix index 087c6e7d01de..ea7aafd156ae 100644 --- a/pkgs/development/libraries/science/chemistry/dftd4/default.nix +++ b/pkgs/development/libraries/science/chemistry/dftd4/default.nix @@ -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 ''; diff --git a/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix b/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix index a8c27b3eec56..58c1fdaf04e2 100644 --- a/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix +++ b/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix @@ -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"; diff --git a/pkgs/development/libraries/science/chemistry/mstore/default.nix b/pkgs/development/libraries/science/chemistry/mstore/default.nix index 948d11435461..e187a9a9833f 100644 --- a/pkgs/development/libraries/science/chemistry/mstore/default.nix +++ b/pkgs/development/libraries/science/chemistry/mstore/default.nix @@ -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; diff --git a/pkgs/development/libraries/science/chemistry/multicharge/default.nix b/pkgs/development/libraries/science/chemistry/multicharge/default.nix index 020390737139..3660705242f6 100644 --- a/pkgs/development/libraries/science/chemistry/multicharge/default.nix +++ b/pkgs/development/libraries/science/chemistry/multicharge/default.nix @@ -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 ''; diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix index d4f81e3a24cb..eb8fa56455e4 100644 --- a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix +++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix @@ -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 ]; }; } diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix index 64374972c295..4f8c43a08e49 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/default.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix @@ -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 diff --git a/pkgs/development/libraries/science/chemistry/tblite/python.nix b/pkgs/development/libraries/science/chemistry/tblite/python.nix index 3a72cfaaa6a3..cfe8668204e2 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/python.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/python.nix @@ -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 = [ diff --git a/pkgs/development/libraries/test-drive/default.nix b/pkgs/development/libraries/test-drive/default.nix index b858f39498c2..639582c3b8ae 100644 --- a/pkgs/development/libraries/test-drive/default.nix +++ b/pkgs/development/libraries/test-drive/default.nix @@ -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 ]; }; diff --git a/pkgs/development/libraries/toml-f/default.nix b/pkgs/development/libraries/toml-f/default.nix index 28fb3dadce48..e24ceec58c07 100644 --- a/pkgs/development/libraries/toml-f/default.nix +++ b/pkgs/development/libraries/toml-f/default.nix @@ -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 ]; }; } diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix index 7b60a47c44c3..a8c0911276b4 100644 --- a/pkgs/development/python-modules/pyscf/default.nix +++ b/pkgs/development/python-modules/pyscf/default.nix @@ -84,6 +84,7 @@ buildPythonPackage rec { "test_n3_cis_ewald" "test_veff" "test_collinear_kgks_gga" + "test_libxc_gga_deriv4" ]; pytestFlagsArray = [