From cb2a42a9a6e29021528071975fcf9a5381933218 Mon Sep 17 00:00:00 2001 From: "R. Ryantm" Date: Sat, 13 Jun 2026 14:11:15 +0000 Subject: [PATCH 1/8] jonquil: 0.3.0 -> 0.3.1 --- pkgs/by-name/jo/jonquil/package.nix | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pkgs/by-name/jo/jonquil/package.nix b/pkgs/by-name/jo/jonquil/package.nix index 5434e3fa091f..2792576f817b 100644 --- a/pkgs/by-name/jo/jonquil/package.nix +++ b/pkgs/by-name/jo/jonquil/package.nix @@ -21,13 +21,13 @@ assert ( stdenv.mkDerivation (finalAttrs: { pname = "jonquil"; - version = "0.3.0"; + version = "0.3.1"; src = fetchFromGitHub { owner = "toml-f"; repo = "jonquil"; rev = "v${finalAttrs.version}"; - hash = "sha256-2JCTHA0nyA7xE0IA+LNrEAulHU2eIbNRvFGQ7YSQMRE="; + hash = "sha256-xKL3EWZaHdMAuUK7pL2vjfRk8Fq2uNL65TrGUyFQ5cc="; }; patches = [ From 4ef064998d259c3b17a8e5f71b7e0e6f90437398 Mon Sep 17 00:00:00 2001 From: Phillip Seeber Date: Mon, 15 Jun 2026 21:16:06 +0200 Subject: [PATCH 2/8] multicharge: 0.5.0 -> 0.6.0 --- pkgs/by-name/mu/multicharge/package.nix | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/pkgs/by-name/mu/multicharge/package.nix b/pkgs/by-name/mu/multicharge/package.nix index b4fcbe0cf512..4cf03bdfee7d 100644 --- a/pkgs/by-name/mu/multicharge/package.nix +++ b/pkgs/by-name/mu/multicharge/package.nix @@ -25,13 +25,13 @@ assert ( stdenv.mkDerivation (finalAttrs: { pname = "multicharge"; - version = "0.3.1"; + version = "0.5.0"; src = fetchFromGitHub { owner = "grimme-lab"; repo = "multicharge"; rev = "v${finalAttrs.version}"; - hash = "sha256-8qwM3dpvFoL2WrMWNf14zYtRap0ijdfZ95XaTlkHhqQ="; + hash = "sha256-hswqC+fvC6tuxDpuUgowyqm72ubVikzpR4EzXtTM5cs="; }; patches = [ @@ -69,6 +69,11 @@ stdenv.mkDerivation (finalAttrs: { postPatch = '' patchShebangs --build config/install-mod.py + + # custom blas and lapack need to be explicitly found for transitive dependencies + # otherwise CMAKE builds can not proceed. + echo 'set(custom-blas_FOUND TRUE)' >> config/cmake/Findcustom-blas.cmake + echo 'set(custom-lapack_FOUND TRUE)' >> config/cmake/Findcustom-lapack.cmake ''; preCheck = '' From 74b30eb3a137ebae135fd3b162125ec6a7785022 Mon Sep 17 00:00:00 2001 From: Phillip Seeber Date: Mon, 15 Jun 2026 21:16:24 +0200 Subject: [PATCH 3/8] dftd4: 3.7.0 -> 4.2.0 --- ...ran-module-dir.patch => build-paths.patch} | 23 +++++++++++++------ pkgs/by-name/df/dftd4/cmake.patch | 13 ----------- pkgs/by-name/df/dftd4/package.nix | 13 ++++------- 3 files changed, 21 insertions(+), 28 deletions(-) rename pkgs/by-name/df/dftd4/{fortran-module-dir.patch => build-paths.patch} (73%) delete mode 100644 pkgs/by-name/df/dftd4/cmake.patch diff --git a/pkgs/by-name/df/dftd4/fortran-module-dir.patch b/pkgs/by-name/df/dftd4/build-paths.patch similarity index 73% rename from pkgs/by-name/df/dftd4/fortran-module-dir.patch rename to pkgs/by-name/df/dftd4/build-paths.patch index 88d33a8d0499..4f29ecbd1ec5 100644 --- a/pkgs/by-name/df/dftd4/fortran-module-dir.patch +++ b/pkgs/by-name/df/dftd4/build-paths.patch @@ -1,5 +1,5 @@ diff --git a/CMakeLists.txt b/CMakeLists.txt -index f222aab..262b505 100644 +index 3db5442..64fa14a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -89,7 +89,6 @@ target_include_directories( @@ -20,29 +20,38 @@ index f222aab..262b505 100644 if(WITH_API) enable_language("C") diff --git a/config/template.cmake b/config/template.cmake -index 8b5141d..8f94d66 100644 +index 8b5141d..76654d1 100644 --- a/config/template.cmake +++ b/config/template.cmake -@@ -6,7 +6,6 @@ set("@PROJECT_NAME@_WITH_OpenMP" @WITH_OpenMP@) +@@ -5,8 +5,7 @@ set("@PROJECT_NAME@_WITH_API_V2" @WITH_API_V2@) + set("@PROJECT_NAME@_WITH_OpenMP" @WITH_OpenMP@) set( "@PROJECT_NAME@_INCLUDE_DIRS" - "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@" +- "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@" - "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@/@module-dir@" ++ "@CMAKE_INSTALL_FULL_INCLUDEDIR@" ) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}") diff --git a/config/template.pc b/config/template.pc -index 3d6efbb..fea69e4 100644 +index 3d6efbb..55b899f 100644 --- a/config/template.pc +++ b/config/template.pc -@@ -6,4 +6,4 @@ Name: @PROJECT_NAME@ +@@ -1,9 +1,9 @@ + prefix=@CMAKE_INSTALL_PREFIX@ +-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@ +-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@ ++libdir=@CMAKE_INSTALL_FULL_LIBDIR@ ++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@ + + Name: @PROJECT_NAME@ Description: @PROJECT_DESCRIPTION@ Version: @PROJECT_VERSION@ Libs: -L${libdir} -l@PROJECT_NAME@ -Cflags: -I${includedir} -I${includedir}/@module-dir@ +Cflags: -I${includedir} -I${includedir}/ diff --git a/meson.build b/meson.build -index c9e9c58..ac8f0bd 100644 +index 7de7d61..81b8a7d 100644 --- a/meson.build +++ b/meson.build @@ -83,7 +83,7 @@ if install diff --git a/pkgs/by-name/df/dftd4/cmake.patch b/pkgs/by-name/df/dftd4/cmake.patch deleted file mode 100644 index 00c7e907733b..000000000000 --- a/pkgs/by-name/df/dftd4/cmake.patch +++ /dev/null @@ -1,13 +0,0 @@ -diff --git a/config/template.pc b/config/template.pc -index 3d6efbb..e338a42 100644 ---- a/config/template.pc -+++ b/config/template.pc -@@ -1,6 +1,6 @@ - prefix=@CMAKE_INSTALL_PREFIX@ --libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@ --includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@ -+libdir=@CMAKE_INSTALL_FULL_LIBDIR@ -+includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@ - - Name: @PROJECT_NAME@ - Description: @PROJECT_DESCRIPTION@ diff --git a/pkgs/by-name/df/dftd4/package.nix b/pkgs/by-name/df/dftd4/package.nix index 47bdd3495224..e5a535443865 100644 --- a/pkgs/by-name/df/dftd4/package.nix +++ b/pkgs/by-name/df/dftd4/package.nix @@ -3,7 +3,7 @@ lib, fetchFromGitHub, gfortran, - buildType ? "meson", + buildType ? "cmake", cmake, meson, ninja, @@ -26,21 +26,18 @@ assert ( stdenv.mkDerivation (finalAttrs: { pname = "dftd4"; - version = "3.7.0"; + version = "4.2.0"; src = fetchFromGitHub { owner = "dftd4"; repo = "dftd4"; rev = "v${finalAttrs.version}"; - hash = "sha256-dixPCLH5dWkE2/7ghGEXJmX2/g1DN30dB4jX2d7fmio="; + hash = "sha256-uKjNOIza3/I0oREp88oFESoNqEdumo1AztIjcrVb1O8="; }; patches = [ - # Make sure fortran headers are installed directly in /include - ./fortran-module-dir.patch - - # Fix wrong generation of package config include paths - ./cmake.patch + # Fix pkg-config, meson and cmake paths for include and lib dirs + ./build-paths.patch ]; nativeBuildInputs = [ From 3ff70b50cdcf819b776e1eebea598614590dbc80 Mon Sep 17 00:00:00 2001 From: Phillip Seeber Date: Mon, 15 Jun 2026 21:16:41 +0200 Subject: [PATCH 4/8] tblite: 0.5.0 -> 0.6.0 --- .../libraries/science/chemistry/tblite/default.nix | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix index bd40a12cea03..86aa4bb87fd3 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/default.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix @@ -29,13 +29,13 @@ assert ( stdenv.mkDerivation rec { pname = "tblite"; - version = "0.5.0"; + version = "0.6.0"; src = fetchFromGitHub { owner = "tblite"; repo = "tblite"; rev = "v${version}"; - hash = "sha256-hePy/slEeM2o1gtrAbq/nkEUILa6oQjkD2ddDstQ2Zc="; + hash = "sha256-z0g+bf6APqNLB9mDE49FelitQ9ptZXdFQuYeXIT0NIw="; }; patches = [ From fa49789f402782f5d9a07901fde9a07925515d6b Mon Sep 17 00:00:00 2001 From: Phillip Seeber Date: Mon, 15 Jun 2026 21:17:29 +0200 Subject: [PATCH 5/8] cp2k: 2026.1 -> 2026.1-unstable-2026-06-16 --- pkgs/by-name/cp/cp2k/package.nix | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/pkgs/by-name/cp/cp2k/package.nix b/pkgs/by-name/cp/cp2k/package.nix index ac1b21918707..a89ef4cccf51 100644 --- a/pkgs/by-name/cp/cp2k/package.nix +++ b/pkgs/by-name/cp/cp2k/package.nix @@ -26,7 +26,7 @@ pkg-config, plumed, zlib, - hdf5-fortran, + hdf5-fortran-mpi, sirius, libvdwxc, spla, @@ -131,13 +131,13 @@ let in stdenv.mkDerivation (finalAttrs: { pname = "cp2k"; - version = "2025.2"; + version = "2026.1-unstable-2026-06-16"; src = fetchFromGitHub { owner = "cp2k"; repo = "cp2k"; - rev = "v${finalAttrs.version}"; - hash = "sha256-vfl5rCoFeGtYuZ7LcsVsESjKxFbN5IYDvBSzOqsd64w="; + rev = "c28f603b5956aa638ef130b21b091da4e3a17639"; + hash = "sha256-LIghR2gCYbJDux4bFfeKCi+a+VDVbjcZfcVpYwjPkEg="; fetchSubmodules = true; }; @@ -175,7 +175,7 @@ stdenv.mkDerivation (finalAttrs: { dbcsr plumed zlib - hdf5-fortran + hdf5-fortran-mpi spla spfft libvdwxc @@ -207,9 +207,6 @@ stdenv.mkDerivation (finalAttrs: { postPatch = '' patchShebangs tools exts/dbcsr/tools/build_utils exts/dbcsr/.cp2k - substituteInPlace exts/build_dbcsr/Makefile \ - --replace '/usr/bin/env python3' '${python3}/bin/python' \ - --replace 'SHELL = /bin/sh' 'SHELL = bash' ''; cmakeFlags = [ From 01ca3a939f699186e36308110e831f79cf2b22a9 Mon Sep 17 00:00:00 2001 From: Gaetan Lepage Date: Thu, 18 Jun 2026 12:00:14 +0000 Subject: [PATCH 6/8] mctc-lib: propagate jonquil --- pkgs/by-name/mc/mctc-lib/package.nix | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/pkgs/by-name/mc/mctc-lib/package.nix b/pkgs/by-name/mc/mctc-lib/package.nix index 3473b3dbaa7e..abf2cd1a8509 100644 --- a/pkgs/by-name/mc/mctc-lib/package.nix +++ b/pkgs/by-name/mc/mctc-lib/package.nix @@ -50,7 +50,9 @@ stdenv.mkDerivation (finalAttrs: { ] ++ lib.optional (buildType == "cmake") cmake; - buildInputs = [ + propagatedBuildInputs = [ + # jonquil (and the toml-f it propagates) appears in mctc-lib.pc's Requires.private, so it must + # be propagated for pkg-config consumers (e.g. dftd4) to resolve mctc-lib jonquil ]; From f35c16adc9a6ae2ac7b0afbf0c32447b7c306d63 Mon Sep 17 00:00:00 2001 From: Gaetan Lepage Date: Thu, 18 Jun 2026 12:21:21 +0000 Subject: [PATCH 7/8] dftd4: switch default buildType to meson --- pkgs/by-name/df/dftd4/package.nix | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pkgs/by-name/df/dftd4/package.nix b/pkgs/by-name/df/dftd4/package.nix index e5a535443865..0b2c5944035c 100644 --- a/pkgs/by-name/df/dftd4/package.nix +++ b/pkgs/by-name/df/dftd4/package.nix @@ -3,7 +3,7 @@ lib, fetchFromGitHub, gfortran, - buildType ? "cmake", + buildType ? "meson", cmake, meson, ninja, From a711498106728d251103116bbfecae056f294ae3 Mon Sep 17 00:00:00 2001 From: Gaetan Lepage Date: Thu, 18 Jun 2026 13:52:42 +0000 Subject: [PATCH 8/8] tblite: fix on aarch64-linux --- .../science/chemistry/tblite/default.nix | 18 +++++++++++++----- .../science/chemistry/tblite/python.nix | 1 + 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix index 86aa4bb87fd3..20a89a3647de 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/default.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix @@ -1,6 +1,6 @@ { - stdenv, lib, + stdenv, fetchFromGitHub, gfortran, buildType ? "meson", @@ -45,10 +45,18 @@ stdenv.mkDerivation rec { ./pkgconfig.patch ]; - # Python scripts in test subdirectories to run the tests - postPatch = '' - patchShebangs ./ - ''; + postPatch = + # Python scripts in test subdirectories to run the tests + '' + patchShebangs ./ + '' + + # libquadmath is only shipped by GCC on architectures that lack native + # quad-precision support (e.g. x86_64); on aarch64 it does not exist. + + lib.optionalString (stdenv.hostPlatform.isLinux && stdenv.hostPlatform.isAarch64) '' + substituteInPlace config/meson.build \ + --replace-fail "lib_deps += cc.find_library('quadmath')" "" + ''; nativeBuildInputs = [ gfortran diff --git a/pkgs/development/libraries/science/chemistry/tblite/python.nix b/pkgs/development/libraries/science/chemistry/tblite/python.nix index 1039df75452f..0c481ee391bb 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/python.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/python.nix @@ -23,6 +23,7 @@ buildPythonPackage { pname version src + postPatch meta ;