diff --git a/pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch b/pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch new file mode 100644 index 000000000000..d2d84f42e09f --- /dev/null +++ b/pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch @@ -0,0 +1,31 @@ +From 1885a2349102742e33c5c97a8ab4bcacc032fc70 Mon Sep 17 00:00:00 2001 +From: Ryan Swart +Date: Thu, 30 Mar 2023 15:50:23 +0800 +Subject: [PATCH] fix: multicharge dep needed for static compilation + +--- + config/meson.build | 8 ++++++++ + 1 file changed, 8 insertions(+) + +diff --git a/config/meson.build b/config/meson.build +index 4f76160..629fa5e 100644 +--- a/config/meson.build ++++ b/config/meson.build +@@ -136,6 +136,14 @@ sdftd3_dep = dependency( + ) + lib_deps += sdftd3_dep + ++# Create multicharge library as subproject ++multicharge_dep = dependency( ++ 'multicharge', ++ fallback: ['multicharge'], ++ default_options: ['default_library=static', 'api=false', 'python=false'], ++) ++lib_deps += multicharge_dep ++ + # Create TOML Fortran as subproject + tomlf_dep = dependency( + 'toml-f', +-- +2.39.2 + diff --git a/pkgs/development/libraries/science/chemistry/tblite/python.nix b/pkgs/development/libraries/science/chemistry/tblite/python.nix index 00301d957662..f19c3377b178 100644 --- a/pkgs/development/libraries/science/chemistry/tblite/python.nix +++ b/pkgs/development/libraries/science/chemistry/tblite/python.nix @@ -3,24 +3,54 @@ , ninja , pkg-config , tblite +, numpy +, simple-dftd3 , cffi +, gfortran +, blas +, lapack +, mctc-lib +, mstore +, toml-f +, multicharge +, dftd4 }: -buildPythonPackage rec { +buildPythonPackage { inherit (tblite) pname version src meta; - nativeBuildInputs = [ meson ninja pkg-config ]; + nativeBuildInputs = [ + tblite + meson + ninja + pkg-config + gfortran + mctc-lib + ]; - buildInputs = [ tblite ]; + buildInputs = [ + tblite + simple-dftd3 + blas + lapack + mctc-lib + mstore + toml-f + multicharge + dftd4 + ]; - propagatedBuildInputs = [ cffi ]; + propagatedBuildInputs = [ tblite simple-dftd3 cffi numpy ]; + + # Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors + patches = [ ./0001-fix-multicharge-dep-needed-for-static-compilation.patch ]; format = "other"; - + pythonImportsCheck = [ "tblite" "tblite.interface" ]; configurePhase = '' runHook preConfigure - meson setup build python --prefix=$out + meson setup build -Dpython=true --prefix=$out cd build runHook postConfigure