86 lines
1.6 KiB
Nix
86 lines
1.6 KiB
Nix
{
|
|
stdenv,
|
|
lib,
|
|
fetchFromGitHub,
|
|
cmake,
|
|
perl,
|
|
zlib,
|
|
libxml2,
|
|
eigen,
|
|
python,
|
|
cairo,
|
|
pcre,
|
|
pkg-config,
|
|
swig,
|
|
rapidjson,
|
|
boost,
|
|
maeparser,
|
|
coordgenlibs,
|
|
}:
|
|
|
|
stdenv.mkDerivation rec {
|
|
pname = "openbabel";
|
|
version = "unstable-06-12-23";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "openbabel";
|
|
repo = pname;
|
|
rev = "32cf131444c1555c749b356dab44fb9fe275271f";
|
|
hash = "sha256-V0wrZVrojCZ9Knc5H6cPzPoYWVosRZ6Sn4PX+UFEfHY=";
|
|
};
|
|
|
|
postPatch = ''
|
|
sed '1i#include <ctime>' -i include/openbabel/obutil.h # gcc12
|
|
'';
|
|
|
|
buildInputs = [
|
|
perl
|
|
zlib
|
|
libxml2
|
|
eigen
|
|
python
|
|
cairo
|
|
pcre
|
|
swig
|
|
rapidjson
|
|
boost
|
|
maeparser
|
|
coordgenlibs
|
|
];
|
|
|
|
nativeBuildInputs = [
|
|
cmake
|
|
pkg-config
|
|
];
|
|
|
|
preConfigure = ''
|
|
cmakeFlagsArray+=(
|
|
"-DRUN_SWIG=ON"
|
|
"-DPYTHON_BINDINGS=ON"
|
|
"-DPYTHON_INSTDIR=$out/${python.sitePackages}"
|
|
)
|
|
'';
|
|
|
|
# Setuptools only accepts PEP 440 version strings. The "unstable" identifier
|
|
# can not be used. Instead we pretend to be the 3.2 beta release.
|
|
postFixup = ''
|
|
cat << EOF > $out/${python.sitePackages}/setup.py
|
|
from setuptools import setup
|
|
|
|
setup(
|
|
name = 'pyopenbabel',
|
|
version = '3.2b1',
|
|
packages = ['openbabel'],
|
|
package_data = {'openbabel' : ['_openbabel.so']}
|
|
)
|
|
EOF
|
|
'';
|
|
|
|
meta = with lib; {
|
|
description = "Toolbox designed to speak the many languages of chemical data";
|
|
homepage = "http://openbabel.org";
|
|
platforms = platforms.all;
|
|
license = licenses.gpl2Plus;
|
|
maintainers = with maintainers; [ danielbarter ];
|
|
};
|
|
}
|