Merge pull request #130359 from sheepforce/avogadro2

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Sandro 2021-08-08 13:07:33 +02:00 committed by GitHub
commit 93ead26f57
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6 changed files with 196 additions and 0 deletions

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@ -0,0 +1,37 @@
{ lib, stdenv, fetchFromGitHub, cmake, eigen, avogadrolibs, molequeue, hdf5
, openbabel, qttools, wrapQtAppsHook
}:
stdenv.mkDerivation rec {
pname = "avogadro2";
version = "1.94.0";
src = fetchFromGitHub {
owner = "OpenChemistry";
repo = "avogadroapp";
rev = version;
sha256 = "6RaiX23YUMfTYAuSighcLGGlJtqeydNgi3PWGF77Jp8=";
};
nativeBuildInputs = [ cmake wrapQtAppsHook ];
buildInputs = [
avogadrolibs
molequeue
eigen
hdf5
qttools
];
propagatedBuildInputs = [ openbabel ];
qtWrapperArgs = [ "--prefix PATH : ${openbabel}/bin" ];
meta = with lib; {
description = "Molecule editor and visualizer";
maintainers = with maintainers; [ sheepforce ];
homepage = "https://github.com/OpenChemistry/avogadroapp";
platforms = platforms.mesaPlatforms;
license = licenses.bsd3;
};
}

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@ -0,0 +1,68 @@
{ lib, stdenv, fetchFromGitHub, cmake, zlib, eigen, libGL, doxygen, spglib
, mmtf-cpp, glew, python3, libarchive, libmsym, msgpack, qttools, wrapQtAppsHook
}:
let
pythonWP = python3.withPackages (p: with p; [ openbabel-bindings numpy ]);
# Pure data repositories
moleculesRepo = fetchFromGitHub {
owner = "OpenChemistry";
repo = "molecules";
rev = "1.0.0";
sha256 = "guY6osnpv7Oqt+HE1BpIqL10POp+x8GAci2kY0bLmqg=";
};
crystalsRepo = fetchFromGitHub {
owner = "OpenChemistry";
repo = "crystals";
rev = "1.0.1";
sha256 = "sH/WuvLaYu6akOc3ssAKhnxD8KNoDxuafDSozHqJZC4=";
};
in stdenv.mkDerivation rec {
pname = "avogadrolibs";
version = "1.94.0";
src = fetchFromGitHub {
owner = "OpenChemistry";
repo = pname;
rev = version;
sha256 = "6bChJhqrjOxeEWZBNToq3JExHPu7DUMsEHWBDe75zAo=";
};
postUnpack = ''
cp -r ${moleculesRepo} molecules
cp -r ${crystalsRepo} crystals
'';
nativeBuildInputs = [
cmake
wrapQtAppsHook
];
buildInputs = [
eigen
zlib
libGL
spglib
mmtf-cpp
glew
libarchive
libmsym
msgpack
qttools
];
postFixup = ''
substituteInPlace $out/lib/cmake/${pname}/AvogadroLibsConfig.cmake \
--replace "''${AvogadroLibs_INSTALL_PREFIX}/$out" "''${AvogadroLibs_INSTALL_PREFIX}"
'';
meta = with lib; {
description = "Molecule editor and visualizer";
maintainers = with maintainers; [ sheepforce ];
homepage = "https://github.com/OpenChemistry/avogadrolibs";
platforms = platforms.linux;
license = licenses.gpl2Only;
};
}

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{ stdenv, lib, fetchFromGitHub, cmake } :
stdenv.mkDerivation rec {
pname = "libmsym";
version = "0.2.3";
src = fetchFromGitHub {
owner = "mcodev31";
repo = pname;
rev = "v${version}";
sha256= "k+OEwrA/saupP/wX6Ii5My0vffiJ0X9xMCTrliMSMik=";
};
nativeBuildInputs = [ cmake ];
meta = with lib; {
description = " molecular point group symmetry lib";
homepage = "https://github.com/rcsb/mmtf-cpp";
license = licenses.mit;
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}

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@ -0,0 +1,25 @@
{ stdenv, lib, fetchFromGitHub, cmake, msgpack } :
stdenv.mkDerivation rec {
pname = "mmtf-cpp";
version = "1.0.0";
src = fetchFromGitHub {
owner = "rcsb";
repo = pname;
rev = "v${version}";
sha256= "17ylramda69plf5w0v5hxbl4ggkdi5s15z55cv0pljl12yvyva8l";
};
nativeBuildInputs = [ cmake ];
buildInputs = [ msgpack ];
meta = with lib; {
description = "A library of exchange-correlation functionals with arbitrary-order derivatives";
homepage = "https://github.com/rcsb/mmtf-cpp";
license = licenses.mit;
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}

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@ -0,0 +1,33 @@
{ lib, stdenv, fetchFromGitHub, cmake, qttools, wrapQtAppsHook }:
stdenv.mkDerivation rec {
pname = "molequeue";
version = "0.9.0";
src = fetchFromGitHub {
owner = "OpenChemistry";
repo = pname;
rev = version;
sha256 = "+NoY8YVseFyBbxc3ttFWiQuHQyy1GN8zvV1jGFjmvLg=";
};
nativeBuildInputs = [
cmake
wrapQtAppsHook
];
buildInputs = [ qttools ];
postFixup = ''
substituteInPlace $out/lib/cmake/molequeue/MoleQueueConfig.cmake \
--replace "''${MoleQueue_INSTALL_PREFIX}/$out" "''${MoleQueue_INSTALL_PREFIX}"
'';
meta = with lib; {
description = "Desktop integration of high performance computing resources";
maintainers = with maintainers; [ sheepforce ];
homepage = "https://github.com/OpenChemistry/molequeue";
platforms = platforms.linux;
license = licenses.bsd3;
};
}

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@ -6844,6 +6844,8 @@ in
libmesode = callPackage ../development/libraries/libmesode {};
libmsym = callPackage ../development/libraries/science/chemistry/libmsym { };
libnabo = callPackage ../development/libraries/libnabo { };
libngspice = callPackage ../development/libraries/libngspice { };
@ -14082,6 +14084,8 @@ in
mkdocs = callPackage ../development/tools/documentation/mkdocs { };
mmtf-cpp = callPackage ../development/libraries/science/chemistry/mmtf-cpp { };
mockgen = callPackage ../development/tools/mockgen { };
modd = callPackage ../development/tools/modd { };
@ -30101,6 +30105,12 @@ in
eigen = eigen2;
};
avogadrolibs = libsForQt5.callPackage ../development/libraries/science/chemistry/avogadrolibs { };
molequeue = libsForQt5.callPackage ../development/libraries/science/chemistry/molequeue { };
avogadro2 = libsForQt5.callPackage ../applications/science/chemistry/avogadro2 { };
chemtool = callPackage ../applications/science/chemistry/chemtool { };
cp2k = callPackage ../applications/science/chemistry/cp2k { };