pyrox.dev
tblite: fix python module
+31
pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch
+31
pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch
···
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From 1885a2349102742e33c5c97a8ab4bcacc032fc70 Mon Sep 17 00:00:00 2001
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From: Ryan Swart <ryan@talosystems.com>
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Date: Thu, 30 Mar 2023 15:50:23 +0800
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Subject: [PATCH] fix: multicharge dep needed for static compilation
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---
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config/meson.build | 8 ++++++++
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1 file changed, 8 insertions(+)
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diff --git a/config/meson.build b/config/meson.build
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index 4f76160..629fa5e 100644
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--- a/config/meson.build
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+++ b/config/meson.build
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@@ -136,6 +136,14 @@ sdftd3_dep = dependency(
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)
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lib_deps += sdftd3_dep
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+# Create multicharge library as subproject
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+multicharge_dep = dependency(
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+ 'multicharge',
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+ fallback: ['multicharge'],
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+ default_options: ['default_library=static', 'api=false', 'python=false'],
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+)
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+lib_deps += multicharge_dep
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+
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# Create TOML Fortran as subproject
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tomlf_dep = dependency(
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'toml-f',
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--
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2.39.2
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+36
-6
pkgs/development/libraries/science/chemistry/tblite/python.nix
+36
-6
pkgs/development/libraries/science/chemistry/tblite/python.nix
···
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, ninja
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, pkg-config
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, tblite
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, numpy
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, simple-dftd3
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, cffi
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, gfortran
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, blas
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, lapack
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, mctc-lib
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, mstore
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, toml-f
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, multicharge
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, dftd4
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}:
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-
buildPythonPackage rec {
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buildPythonPackage {
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inherit (tblite) pname version src meta;
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-
nativeBuildInputs = [ meson ninja pkg-config ];
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nativeBuildInputs = [
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tblite
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meson
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ninja
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pkg-config
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gfortran
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mctc-lib
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];
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-
buildInputs = [ tblite ];
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buildInputs = [
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tblite
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simple-dftd3
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+
blas
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+
lapack
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+
mctc-lib
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+
mstore
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toml-f
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multicharge
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dftd4
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];
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-
propagatedBuildInputs = [ cffi ];
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propagatedBuildInputs = [ tblite simple-dftd3 cffi numpy ];
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-
format = "other";
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# Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
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patches = [ ./0001-fix-multicharge-dep-needed-for-static-compilation.patch ];
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format = "other";
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pythonImportsCheck = [ "tblite" "tblite.interface" ];
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configurePhase = ''
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runHook preConfigure
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-
meson setup build python --prefix=$out
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meson setup build -Dpython=true --prefix=$out
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cd build
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runHook postConfigure