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45d886ed14 |
@ -1 +0,0 @@
|
|||||||
openbabel-2.2.3.tar.gz
|
|
11
.gitignore
vendored
Normal file
11
.gitignore
vendored
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
openbabel-2.0.2.tar.gz
|
||||||
|
/openbabel-2.3.0b2-20100803-r3942.tar.gz
|
||||||
|
/openbabel-2.3.0.tar.gz
|
||||||
|
/openbabel-2.3.1.tar.gz
|
||||||
|
/openbabel-2.3.2.tar.gz
|
||||||
|
/openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d.tar.gz
|
||||||
|
/openbabel-a345105b28173eb7da14ecd1e5beebe94140c6d7.tar.gz
|
||||||
|
/openbabel-3a63a9849f8d9719c5989c43875d51be50c53019.tar.gz
|
||||||
|
/openbabel-2-4-0.tar.gz
|
||||||
|
/openbabel-2-4-1.tar.gz
|
||||||
|
/openbabel-openbabel-3-1-1.tar.gz
|
21
Makefile
21
Makefile
@ -1,21 +0,0 @@
|
|||||||
# Makefile for source rpm: openbabel
|
|
||||||
# $Id$
|
|
||||||
NAME := openbabel
|
|
||||||
SPECFILE = $(firstword $(wildcard *.spec))
|
|
||||||
|
|
||||||
define find-makefile-common
|
|
||||||
for d in common ../common ../../common ; do if [ -f $$d/Makefile.common ] ; then if [ -f $$d/CVS/Root -a -w $$d/Makefile.common ] ; then cd $$d ; cvs -Q update ; fi ; echo "$$d/Makefile.common" ; break ; fi ; done
|
|
||||||
endef
|
|
||||||
|
|
||||||
MAKEFILE_COMMON := $(shell $(find-makefile-common))
|
|
||||||
|
|
||||||
ifeq ($(MAKEFILE_COMMON),)
|
|
||||||
# attept a checkout
|
|
||||||
define checkout-makefile-common
|
|
||||||
test -f CVS/Root && { cvs -Q -d $$(cat CVS/Root) checkout common && echo "common/Makefile.common" ; } || { echo "ERROR: I can't figure out how to checkout the 'common' module." ; exit -1 ; } >&2
|
|
||||||
endef
|
|
||||||
|
|
||||||
MAKEFILE_COMMON := $(shell $(checkout-makefile-common))
|
|
||||||
endif
|
|
||||||
|
|
||||||
include $(MAKEFILE_COMMON)
|
|
11
obgui.desktop
Normal file
11
obgui.desktop
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
[Desktop Entry]
|
||||||
|
Name=OpenBabel
|
||||||
|
GenericName=Molecule Format Converter
|
||||||
|
Comment=Convert between many known molecule data formats
|
||||||
|
Exec=obgui
|
||||||
|
Icon=babel
|
||||||
|
Terminal=false
|
||||||
|
Type=Application
|
||||||
|
StartupNotify=true
|
||||||
|
Categories=Education;Science;Chemistry;Physics;Biology;
|
||||||
|
|
44
openbabel-3.1.1-bug2378.patch
Normal file
44
openbabel-3.1.1-bug2378.patch
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
From 4ba2fec17b786afebadfae800a015704ad533843 Mon Sep 17 00:00:00 2001
|
||||||
|
From: dkoes <dkoes@pitt.edu>
|
||||||
|
Date: Mon, 7 Jun 2021 11:04:25 -0400
|
||||||
|
Subject: [PATCH] Resolve ImportError with make test
|
||||||
|
|
||||||
|
This change will build _openbabel.so in scripts/python/openbabel instead
|
||||||
|
of the default build/lib. This is necessary because openbabel.py tries
|
||||||
|
to import _openbabel like this:
|
||||||
|
|
||||||
|
if __package__ or "." in __name__:
|
||||||
|
from . import _openbabel
|
||||||
|
else:
|
||||||
|
import _openbabel
|
||||||
|
|
||||||
|
This results in a circular import error when running make test (the
|
||||||
|
first branch of the if is triggered). This code appears to be generated by
|
||||||
|
SWIG with no obvious way to change it to catch the ImportError and call
|
||||||
|
import _openbabel instead. Note the PYTHONPATH is set to include
|
||||||
|
build/lib, but it doesn't matter because SWIG is forcing the import to
|
||||||
|
happen in scripts/python/openbabel.
|
||||||
|
|
||||||
|
I'm not sure why this hasn't been a problem in the past, perhaps there's
|
||||||
|
been a change in SWIG. This is with SWIG 4.0.1 and cmake 3.18.6.
|
||||||
|
|
||||||
|
I think the best solution is to move all the files that are being built
|
||||||
|
in /scripts to the build directory rather than polluting the src tree
|
||||||
|
with them, but this would require changing all the bindings and I'm not
|
||||||
|
up for building and testing every binding.
|
||||||
|
---
|
||||||
|
scripts/CMakeLists.txt | 1 +
|
||||||
|
1 file changed, 1 insertion(+)
|
||||||
|
|
||||||
|
diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt
|
||||||
|
index b715a546dd..56821641fe 100644
|
||||||
|
--- a/scripts/CMakeLists.txt
|
||||||
|
+++ b/scripts/CMakeLists.txt
|
||||||
|
@@ -106,6 +106,7 @@ if (DO_PYTHON_BINDINGS)
|
||||||
|
set_target_properties(bindings_python PROPERTIES
|
||||||
|
OUTPUT_NAME _openbabel
|
||||||
|
PREFIX ""
|
||||||
|
+ LIBRARY_OUTPUT_DIRECTORY "${openbabel_SOURCE_DIR}/scripts/python/openbabel/"
|
||||||
|
SUFFIX .so )
|
||||||
|
execute_process(
|
||||||
|
COMMAND
|
36
openbabel-3.1.1-bug2493.patch
Normal file
36
openbabel-3.1.1-bug2493.patch
Normal file
@ -0,0 +1,36 @@
|
|||||||
|
From c0570bfeb2d7e0a6a6de1f257cf28e7f3cac8739 Mon Sep 17 00:00:00 2001
|
||||||
|
From: Sam James <sam@gentoo.org>
|
||||||
|
Date: Sun, 12 Jun 2022 11:23:59 +0100
|
||||||
|
Subject: [PATCH] CMake: fix time check typo (fixes build failure w/ GCC 12)
|
||||||
|
MIME-Version: 1.0
|
||||||
|
Content-Type: text/plain; charset=UTF-8
|
||||||
|
Content-Transfer-Encoding: 8bit
|
||||||
|
|
||||||
|
Without this fixed check, we get a build failure with GCC 12:
|
||||||
|
```
|
||||||
|
/var/tmp/portage/sci-chemistry/openbabel-3.1.1_p20210225/work/openbabel-08e23f39b0cc39b4eebd937a5a2ffc1a7bac3e1b/include/openbabel/obutil.h:65:14: error: ‘clock’ was not declared in this scope; did you mean ‘clock_t’?
|
||||||
|
65 | start= clock();
|
||||||
|
| ^~~~~
|
||||||
|
| clock_t
|
||||||
|
```
|
||||||
|
|
||||||
|
Bug: https://bugs.gentoo.org/851510
|
||||||
|
---
|
||||||
|
src/config.h.cmake | 4 ++--
|
||||||
|
1 file changed, 2 insertions(+), 2 deletions(-)
|
||||||
|
|
||||||
|
diff --git a/src/config.h.cmake b/src/config.h.cmake
|
||||||
|
index 1c59c67699..26e5dde94f 100644
|
||||||
|
--- a/src/config.h.cmake
|
||||||
|
+++ b/src/config.h.cmake
|
||||||
|
@@ -182,8 +182,8 @@
|
||||||
|
#define OB_MODULE_PATH "@OB_MODULE_PATH@"
|
||||||
|
|
||||||
|
#ifndef TIME_WITH_SYS_TIME
|
||||||
|
- #ifdef HAVE_SYS_TIME
|
||||||
|
- #ifdef HAVE_TIME
|
||||||
|
+ #ifdef HAVE_SYS_TIME_H
|
||||||
|
+ #ifdef HAVE_TIME_H
|
||||||
|
#define TIME_WITH_SYS_TIME 1
|
||||||
|
#else
|
||||||
|
#define TIME_WITH_SYS_TIME 0
|
39
openbabel-3.1.1-fix_bug2217.patch
Normal file
39
openbabel-3.1.1-fix_bug2217.patch
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
From 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85 Mon Sep 17 00:00:00 2001
|
||||||
|
From: John Bollinger <John.Bollinger@StJude.org>
|
||||||
|
Date: Thu, 14 May 2020 08:46:40 -0500
|
||||||
|
Subject: [PATCH] Fix test failure with Python 3
|
||||||
|
|
||||||
|
When run with Python 3.6, test/testdistgeom.py fails with a SyntaxError
|
||||||
|
about a malformed character escape. This arises from a failure to escape
|
||||||
|
literal backslash characters in single-quoted SMILES strings (several
|
||||||
|
occurrences). Python 2 accepts this and does the right things with it,
|
||||||
|
but Python 3 rejects it.
|
||||||
|
|
||||||
|
Fixes #2217
|
||||||
|
---
|
||||||
|
test/testdistgeom.py | 10 +++++-----
|
||||||
|
1 file changed, 5 insertions(+), 5 deletions(-)
|
||||||
|
|
||||||
|
diff --git a/test/testdistgeom.py b/test/testdistgeom.py
|
||||||
|
index 0fa5adb576..fc3a7515b9 100644
|
||||||
|
--- a/test/testdistgeom.py
|
||||||
|
+++ b/test/testdistgeom.py
|
||||||
|
@@ -42,13 +42,13 @@ def testSMItoSMI(self):
|
||||||
|
'C1CC[C@H]2[C@@H](C1)CCCC2', # cis-decalin
|
||||||
|
'C1CC[C@@H]2[C@@H](C1)CCCC2', # trans-decalin
|
||||||
|
'[C@H]1(NC[C@H]2[C@H]1N2)OC',
|
||||||
|
- 'Clc1cccc(Cl)c1\C=N\NC(=O)c1cccs1',
|
||||||
|
- 'O=C1NC(=S)S\C1=C/c1ccco1',
|
||||||
|
+ 'Clc1cccc(Cl)c1\\C=N\\NC(=O)c1cccs1',
|
||||||
|
+ 'O=C1NC(=S)S\\C1=C/c1ccco1',
|
||||||
|
'S=C1NC(=O)/C(=C/c2ccco2)/S1',
|
||||||
|
- 'O=C1NC(=S)N\C1=C\c1ccncc1',
|
||||||
|
+ 'O=C1NC(=S)N\\C1=C\\c1ccncc1',
|
||||||
|
'S=C1NC(=O)C(=C)N1',
|
||||||
|
- 'CC(=O)N\N=C\c1ccncc1',
|
||||||
|
- 'N/N=c/1\sc2c(n1C)cccc2',
|
||||||
|
+ 'CC(=O)N\\N=C\\c1ccncc1',
|
||||||
|
+ 'N/N=c/1\\sc2c(n1C)cccc2',
|
||||||
|
'OCCN/C=C\\1/C(=NN(C1=O)c1ccccc1)C',
|
||||||
|
'Cc1ccc(o1)/C=C/C=O',
|
||||||
|
# disabled to make test run faster:
|
34
openbabel-3.1.1-fix_bug2223.patch
Normal file
34
openbabel-3.1.1-fix_bug2223.patch
Normal file
@ -0,0 +1,34 @@
|
|||||||
|
From b75c392b75b3494d9dae15176f38facf7e61db17 Mon Sep 17 00:00:00 2001
|
||||||
|
From: John Bollinger <John.Bollinger@StJude.org>
|
||||||
|
Date: Fri, 15 May 2020 11:30:27 -0500
|
||||||
|
Subject: [PATCH] Fix UB in UFF parameter parsing
|
||||||
|
|
||||||
|
When evaluating atom coordination number, method
|
||||||
|
OBForceFieldUFF::ParseParamFile() assumed that it may access a third character
|
||||||
|
of the atom type string, but in fact that produces undefined behavior if the
|
||||||
|
string is only one character long. A one-character atom type occurs in
|
||||||
|
practice with the default parameter file (for deuterium).
|
||||||
|
|
||||||
|
This change addresses the issue by verifying that the second character of
|
||||||
|
each atom type string is not a C string terminator as a precondition for
|
||||||
|
accessing the third. If the second is a string terminator then the same
|
||||||
|
default behavior is provided as if the type were two characters long.
|
||||||
|
|
||||||
|
Fixes #2223
|
||||||
|
---
|
||||||
|
src/forcefields/forcefielduff.cpp | 2 +-
|
||||||
|
1 file changed, 1 insertion(+), 1 deletion(-)
|
||||||
|
|
||||||
|
diff --git a/src/forcefields/forcefielduff.cpp b/src/forcefields/forcefielduff.cpp
|
||||||
|
index 9bff879c9c..2e98e0e804 100644
|
||||||
|
--- a/src/forcefields/forcefielduff.cpp
|
||||||
|
+++ b/src/forcefields/forcefielduff.cpp
|
||||||
|
@@ -1647,7 +1647,7 @@ namespace OpenBabel {
|
||||||
|
parameter.b = 0; // used for tracking number of angles in 5-coordinate
|
||||||
|
parameter.c = 0;
|
||||||
|
|
||||||
|
- char coord = vs[1][2]; // 3rd character of atom type
|
||||||
|
+ char coord = vs[1][1] ? vs[1][2] : '\0'; // 3rd character of atom type, if any
|
||||||
|
switch (coord) {
|
||||||
|
case '1': // linear
|
||||||
|
parameter._ipar.push_back(1);
|
21
openbabel-disable-tests-s390x.patch
Normal file
21
openbabel-disable-tests-s390x.patch
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
diff -up a/test/CMakeLists.txt.s390x b/test/CMakeLists.txt
|
||||||
|
--- a/test/CMakeLists.txt.s390x 2016-10-10 17:56:17.000000000 +0200
|
||||||
|
+++ b/test/CMakeLists.txt 2019-01-27 19:32:21.568052461 +0100
|
||||||
|
@@ -74,7 +74,7 @@
|
||||||
|
)
|
||||||
|
set (atom_parts 1 2 3 4)
|
||||||
|
set (ffmmff94_parts 1 2 3 4 5 6)
|
||||||
|
-set (math_parts 1 2 3 4)
|
||||||
|
+set (math_parts 1 2 3)
|
||||||
|
set (pdbreadfile_parts 1 2 3 4)
|
||||||
|
|
||||||
|
if(BUILD_SHARED)
|
||||||
|
@@ -250,8 +250,6 @@
|
||||||
|
include(UsePythonTest)
|
||||||
|
set(pybindtests
|
||||||
|
bindings
|
||||||
|
- _pybel
|
||||||
|
- example
|
||||||
|
obconv_writers
|
||||||
|
cdjsonformat
|
||||||
|
pcjsonformat
|
30
openbabel-disable-tests.patch
Normal file
30
openbabel-disable-tests.patch
Normal file
@ -0,0 +1,30 @@
|
|||||||
|
diff -up a/test/CMakeLists.txt.tests b/test/CMakeLists.txt
|
||||||
|
--- a/test/CMakeLists.txt.tests 2016-09-21 21:55:37.000000000 +0200
|
||||||
|
+++ b/test/CMakeLists.txt 2016-10-10 13:48:52.726803964 +0200
|
||||||
|
@@ -39,7 +39,7 @@
|
||||||
|
set (isomorphism_parts 1 2 3 4 5 6 7 8 9)
|
||||||
|
set (multicml_parts 1)
|
||||||
|
set (periodic_parts 1 2 3 4)
|
||||||
|
-set (regressions_parts 1 221 222 223 224 225 226 227 228 240 241 242 1794 2111)
|
||||||
|
+set (regressions_parts 222 223 224)
|
||||||
|
set (rotor_parts 1 2 3 4)
|
||||||
|
set (shuffle_parts 1 2 3 4 5)
|
||||||
|
set (smiles_parts 1 2 3)
|
||||||
|
@@ -188,7 +188,7 @@
|
||||||
|
set_target_properties(test_inchiwrite PROPERTIES LINK_SEARCH_END_STATIC TRUE)
|
||||||
|
endif()
|
||||||
|
# files in test/inchi -- both .sdf and .txt
|
||||||
|
- set(inchitests Samples.sdf SamplesTechMan.sdf Steffen_PubChem.smi)
|
||||||
|
+ set(inchitests Samples.sdf SamplesTechMan.sdf)
|
||||||
|
set(inchidata ${CMAKE_SOURCE_DIR}/test/inchi)
|
||||||
|
foreach(test ${inchitests})
|
||||||
|
add_test(inchi${test}_Test
|
||||||
|
@@ -226,7 +226,7 @@
|
||||||
|
include(UsePythonTest)
|
||||||
|
if(PYTHON_EXECUTABLE)
|
||||||
|
set(pytests
|
||||||
|
- babel sym smartssym fastsearch distgeom unique kekule pdbformat RInChI)
|
||||||
|
+ babel smartssym fastsearch unique kekule pdbformat)
|
||||||
|
foreach(pytest ${pytests})
|
||||||
|
SET_SOURCE_FILES_PROPERTIES(test${pytest}.py PROPERTIES
|
||||||
|
PYTHONPATH "${CMAKE_SOURCE_DIR}/scripts/python:${CMAKE_BINARY_DIR}/lib${LIB_SUFFIX}"
|
12
openbabel-fix-libdir-in-pkgconfig.patch
Normal file
12
openbabel-fix-libdir-in-pkgconfig.patch
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
diff -up a/openbabel-3.pc.cmake.p b/openbabel-3.pc.cmake
|
||||||
|
--- a/openbabel-3.pc.cmake.p
|
||||||
|
+++ b/openbabel-3.pc.cmake
|
||||||
|
@@ -1,6 +1,6 @@
|
||||||
|
prefix=@CMAKE_INSTALL_PREFIX@
|
||||||
|
exec_prefix=${prefix}
|
||||||
|
-libdir=${exec_prefix}/@LIB_INSTALL_DIR@
|
||||||
|
+libdir=${exec_prefix}/lib@LIB_SUFFIX@
|
||||||
|
includedir=${prefix}/include
|
||||||
|
pkgincludedir=${includedir}/openbabel@BABEL_MAJ_VER@
|
||||||
|
|
||||||
|
|
502
openbabel-inchi-license-lgpl-2.1.txt
Normal file
502
openbabel-inchi-license-lgpl-2.1.txt
Normal file
@ -0,0 +1,502 @@
|
|||||||
|
GNU LESSER GENERAL PUBLIC LICENSE
|
||||||
|
Version 2.1, February 1999
|
||||||
|
|
||||||
|
Copyright (C) 1991, 1999 Free Software Foundation, Inc.
|
||||||
|
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
|
||||||
|
Everyone is permitted to copy and distribute verbatim copies
|
||||||
|
of this license document, but changing it is not allowed.
|
||||||
|
|
||||||
|
[This is the first released version of the Lesser GPL. It also counts
|
||||||
|
as the successor of the GNU Library Public License, version 2, hence
|
||||||
|
the version number 2.1.]
|
||||||
|
|
||||||
|
Preamble
|
||||||
|
|
||||||
|
The licenses for most software are designed to take away your
|
||||||
|
freedom to share and change it. By contrast, the GNU General Public
|
||||||
|
Licenses are intended to guarantee your freedom to share and change
|
||||||
|
free software--to make sure the software is free for all its users.
|
||||||
|
|
||||||
|
This license, the Lesser General Public License, applies to some
|
||||||
|
specially designated software packages--typically libraries--of the
|
||||||
|
Free Software Foundation and other authors who decide to use it. You
|
||||||
|
can use it too, but we suggest you first think carefully about whether
|
||||||
|
this license or the ordinary General Public License is the better
|
||||||
|
strategy to use in any particular case, based on the explanations below.
|
||||||
|
|
||||||
|
When we speak of free software, we are referring to freedom of use,
|
||||||
|
not price. Our General Public Licenses are designed to make sure that
|
||||||
|
you have the freedom to distribute copies of free software (and charge
|
||||||
|
for this service if you wish); that you receive source code or can get
|
||||||
|
it if you want it; that you can change the software and use pieces of
|
||||||
|
it in new free programs; and that you are informed that you can do
|
||||||
|
these things.
|
||||||
|
|
||||||
|
To protect your rights, we need to make restrictions that forbid
|
||||||
|
distributors to deny you these rights or to ask you to surrender these
|
||||||
|
rights. These restrictions translate to certain responsibilities for
|
||||||
|
you if you distribute copies of the library or if you modify it.
|
||||||
|
|
||||||
|
For example, if you distribute copies of the library, whether gratis
|
||||||
|
or for a fee, you must give the recipients all the rights that we gave
|
||||||
|
you. You must make sure that they, too, receive or can get the source
|
||||||
|
code. If you link other code with the library, you must provide
|
||||||
|
complete object files to the recipients, so that they can relink them
|
||||||
|
with the library after making changes to the library and recompiling
|
||||||
|
it. And you must show them these terms so they know their rights.
|
||||||
|
|
||||||
|
We protect your rights with a two-step method: (1) we copyright the
|
||||||
|
library, and (2) we offer you this license, which gives you legal
|
||||||
|
permission to copy, distribute and/or modify the library.
|
||||||
|
|
||||||
|
To protect each distributor, we want to make it very clear that
|
||||||
|
there is no warranty for the free library. Also, if the library is
|
||||||
|
modified by someone else and passed on, the recipients should know
|
||||||
|
that what they have is not the original version, so that the original
|
||||||
|
author's reputation will not be affected by problems that might be
|
||||||
|
introduced by others.
|
||||||
|
|
||||||
|
Finally, software patents pose a constant threat to the existence of
|
||||||
|
any free program. We wish to make sure that a company cannot
|
||||||
|
effectively restrict the users of a free program by obtaining a
|
||||||
|
restrictive license from a patent holder. Therefore, we insist that
|
||||||
|
any patent license obtained for a version of the library must be
|
||||||
|
consistent with the full freedom of use specified in this license.
|
||||||
|
|
||||||
|
Most GNU software, including some libraries, is covered by the
|
||||||
|
ordinary GNU General Public License. This license, the GNU Lesser
|
||||||
|
General Public License, applies to certain designated libraries, and
|
||||||
|
is quite different from the ordinary General Public License. We use
|
||||||
|
this license for certain libraries in order to permit linking those
|
||||||
|
libraries into non-free programs.
|
||||||
|
|
||||||
|
When a program is linked with a library, whether statically or using
|
||||||
|
a shared library, the combination of the two is legally speaking a
|
||||||
|
combined work, a derivative of the original library. The ordinary
|
||||||
|
General Public License therefore permits such linking only if the
|
||||||
|
entire combination fits its criteria of freedom. The Lesser General
|
||||||
|
Public License permits more lax criteria for linking other code with
|
||||||
|
the library.
|
||||||
|
|
||||||
|
We call this license the "Lesser" General Public License because it
|
||||||
|
does Less to protect the user's freedom than the ordinary General
|
||||||
|
Public License. It also provides other free software developers Less
|
||||||
|
of an advantage over competing non-free programs. These disadvantages
|
||||||
|
are the reason we use the ordinary General Public License for many
|
||||||
|
libraries. However, the Lesser license provides advantages in certain
|
||||||
|
special circumstances.
|
||||||
|
|
||||||
|
For example, on rare occasions, there may be a special need to
|
||||||
|
encourage the widest possible use of a certain library, so that it becomes
|
||||||
|
a de-facto standard. To achieve this, non-free programs must be
|
||||||
|
allowed to use the library. A more frequent case is that a free
|
||||||
|
library does the same job as widely used non-free libraries. In this
|
||||||
|
case, there is little to gain by limiting the free library to free
|
||||||
|
software only, so we use the Lesser General Public License.
|
||||||
|
|
||||||
|
In other cases, permission to use a particular library in non-free
|
||||||
|
programs enables a greater number of people to use a large body of
|
||||||
|
free software. For example, permission to use the GNU C Library in
|
||||||
|
non-free programs enables many more people to use the whole GNU
|
||||||
|
operating system, as well as its variant, the GNU/Linux operating
|
||||||
|
system.
|
||||||
|
|
||||||
|
Although the Lesser General Public License is Less protective of the
|
||||||
|
users' freedom, it does ensure that the user of a program that is
|
||||||
|
linked with the Library has the freedom and the wherewithal to run
|
||||||
|
that program using a modified version of the Library.
|
||||||
|
|
||||||
|
The precise terms and conditions for copying, distribution and
|
||||||
|
modification follow. Pay close attention to the difference between a
|
||||||
|
"work based on the library" and a "work that uses the library". The
|
||||||
|
former contains code derived from the library, whereas the latter must
|
||||||
|
be combined with the library in order to run.
|
||||||
|
|
||||||
|
GNU LESSER GENERAL PUBLIC LICENSE
|
||||||
|
TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
|
||||||
|
|
||||||
|
0. This License Agreement applies to any software library or other
|
||||||
|
program which contains a notice placed by the copyright holder or
|
||||||
|
other authorized party saying it may be distributed under the terms of
|
||||||
|
this Lesser General Public License (also called "this License").
|
||||||
|
Each licensee is addressed as "you".
|
||||||
|
|
||||||
|
A "library" means a collection of software functions and/or data
|
||||||
|
prepared so as to be conveniently linked with application programs
|
||||||
|
(which use some of those functions and data) to form executables.
|
||||||
|
|
||||||
|
The "Library", below, refers to any such software library or work
|
||||||
|
which has been distributed under these terms. A "work based on the
|
||||||
|
Library" means either the Library or any derivative work under
|
||||||
|
copyright law: that is to say, a work containing the Library or a
|
||||||
|
portion of it, either verbatim or with modifications and/or translated
|
||||||
|
straightforwardly into another language. (Hereinafter, translation is
|
||||||
|
included without limitation in the term "modification".)
|
||||||
|
|
||||||
|
"Source code" for a work means the preferred form of the work for
|
||||||
|
making modifications to it. For a library, complete source code means
|
||||||
|
all the source code for all modules it contains, plus any associated
|
||||||
|
interface definition files, plus the scripts used to control compilation
|
||||||
|
and installation of the library.
|
||||||
|
|
||||||
|
Activities other than copying, distribution and modification are not
|
||||||
|
covered by this License; they are outside its scope. The act of
|
||||||
|
running a program using the Library is not restricted, and output from
|
||||||
|
such a program is covered only if its contents constitute a work based
|
||||||
|
on the Library (independent of the use of the Library in a tool for
|
||||||
|
writing it). Whether that is true depends on what the Library does
|
||||||
|
and what the program that uses the Library does.
|
||||||
|
|
||||||
|
1. You may copy and distribute verbatim copies of the Library's
|
||||||
|
complete source code as you receive it, in any medium, provided that
|
||||||
|
you conspicuously and appropriately publish on each copy an
|
||||||
|
appropriate copyright notice and disclaimer of warranty; keep intact
|
||||||
|
all the notices that refer to this License and to the absence of any
|
||||||
|
warranty; and distribute a copy of this License along with the
|
||||||
|
Library.
|
||||||
|
|
||||||
|
You may charge a fee for the physical act of transferring a copy,
|
||||||
|
and you may at your option offer warranty protection in exchange for a
|
||||||
|
fee.
|
||||||
|
|
||||||
|
2. You may modify your copy or copies of the Library or any portion
|
||||||
|
of it, thus forming a work based on the Library, and copy and
|
||||||
|
distribute such modifications or work under the terms of Section 1
|
||||||
|
above, provided that you also meet all of these conditions:
|
||||||
|
|
||||||
|
a) The modified work must itself be a software library.
|
||||||
|
|
||||||
|
b) You must cause the files modified to carry prominent notices
|
||||||
|
stating that you changed the files and the date of any change.
|
||||||
|
|
||||||
|
c) You must cause the whole of the work to be licensed at no
|
||||||
|
charge to all third parties under the terms of this License.
|
||||||
|
|
||||||
|
d) If a facility in the modified Library refers to a function or a
|
||||||
|
table of data to be supplied by an application program that uses
|
||||||
|
the facility, other than as an argument passed when the facility
|
||||||
|
is invoked, then you must make a good faith effort to ensure that,
|
||||||
|
in the event an application does not supply such function or
|
||||||
|
table, the facility still operates, and performs whatever part of
|
||||||
|
its purpose remains meaningful.
|
||||||
|
|
||||||
|
(For example, a function in a library to compute square roots has
|
||||||
|
a purpose that is entirely well-defined independent of the
|
||||||
|
application. Therefore, Subsection 2d requires that any
|
||||||
|
application-supplied function or table used by this function must
|
||||||
|
be optional: if the application does not supply it, the square
|
||||||
|
root function must still compute square roots.)
|
||||||
|
|
||||||
|
These requirements apply to the modified work as a whole. If
|
||||||
|
identifiable sections of that work are not derived from the Library,
|
||||||
|
and can be reasonably considered independent and separate works in
|
||||||
|
themselves, then this License, and its terms, do not apply to those
|
||||||
|
sections when you distribute them as separate works. But when you
|
||||||
|
distribute the same sections as part of a whole which is a work based
|
||||||
|
on the Library, the distribution of the whole must be on the terms of
|
||||||
|
this License, whose permissions for other licensees extend to the
|
||||||
|
entire whole, and thus to each and every part regardless of who wrote
|
||||||
|
it.
|
||||||
|
|
||||||
|
Thus, it is not the intent of this section to claim rights or contest
|
||||||
|
your rights to work written entirely by you; rather, the intent is to
|
||||||
|
exercise the right to control the distribution of derivative or
|
||||||
|
collective works based on the Library.
|
||||||
|
|
||||||
|
In addition, mere aggregation of another work not based on the Library
|
||||||
|
with the Library (or with a work based on the Library) on a volume of
|
||||||
|
a storage or distribution medium does not bring the other work under
|
||||||
|
the scope of this License.
|
||||||
|
|
||||||
|
3. You may opt to apply the terms of the ordinary GNU General Public
|
||||||
|
License instead of this License to a given copy of the Library. To do
|
||||||
|
this, you must alter all the notices that refer to this License, so
|
||||||
|
that they refer to the ordinary GNU General Public License, version 2,
|
||||||
|
instead of to this License. (If a newer version than version 2 of the
|
||||||
|
ordinary GNU General Public License has appeared, then you can specify
|
||||||
|
that version instead if you wish.) Do not make any other change in
|
||||||
|
these notices.
|
||||||
|
|
||||||
|
Once this change is made in a given copy, it is irreversible for
|
||||||
|
that copy, so the ordinary GNU General Public License applies to all
|
||||||
|
subsequent copies and derivative works made from that copy.
|
||||||
|
|
||||||
|
This option is useful when you wish to copy part of the code of
|
||||||
|
the Library into a program that is not a library.
|
||||||
|
|
||||||
|
4. You may copy and distribute the Library (or a portion or
|
||||||
|
derivative of it, under Section 2) in object code or executable form
|
||||||
|
under the terms of Sections 1 and 2 above provided that you accompany
|
||||||
|
it with the complete corresponding machine-readable source code, which
|
||||||
|
must be distributed under the terms of Sections 1 and 2 above on a
|
||||||
|
medium customarily used for software interchange.
|
||||||
|
|
||||||
|
If distribution of object code is made by offering access to copy
|
||||||
|
from a designated place, then offering equivalent access to copy the
|
||||||
|
source code from the same place satisfies the requirement to
|
||||||
|
distribute the source code, even though third parties are not
|
||||||
|
compelled to copy the source along with the object code.
|
||||||
|
|
||||||
|
5. A program that contains no derivative of any portion of the
|
||||||
|
Library, but is designed to work with the Library by being compiled or
|
||||||
|
linked with it, is called a "work that uses the Library". Such a
|
||||||
|
work, in isolation, is not a derivative work of the Library, and
|
||||||
|
therefore falls outside the scope of this License.
|
||||||
|
|
||||||
|
However, linking a "work that uses the Library" with the Library
|
||||||
|
creates an executable that is a derivative of the Library (because it
|
||||||
|
contains portions of the Library), rather than a "work that uses the
|
||||||
|
library". The executable is therefore covered by this License.
|
||||||
|
Section 6 states terms for distribution of such executables.
|
||||||
|
|
||||||
|
When a "work that uses the Library" uses material from a header file
|
||||||
|
that is part of the Library, the object code for the work may be a
|
||||||
|
derivative work of the Library even though the source code is not.
|
||||||
|
Whether this is true is especially significant if the work can be
|
||||||
|
linked without the Library, or if the work is itself a library. The
|
||||||
|
threshold for this to be true is not precisely defined by law.
|
||||||
|
|
||||||
|
If such an object file uses only numerical parameters, data
|
||||||
|
structure layouts and accessors, and small macros and small inline
|
||||||
|
functions (ten lines or less in length), then the use of the object
|
||||||
|
file is unrestricted, regardless of whether it is legally a derivative
|
||||||
|
work. (Executables containing this object code plus portions of the
|
||||||
|
Library will still fall under Section 6.)
|
||||||
|
|
||||||
|
Otherwise, if the work is a derivative of the Library, you may
|
||||||
|
distribute the object code for the work under the terms of Section 6.
|
||||||
|
Any executables containing that work also fall under Section 6,
|
||||||
|
whether or not they are linked directly with the Library itself.
|
||||||
|
|
||||||
|
6. As an exception to the Sections above, you may also combine or
|
||||||
|
link a "work that uses the Library" with the Library to produce a
|
||||||
|
work containing portions of the Library, and distribute that work
|
||||||
|
under terms of your choice, provided that the terms permit
|
||||||
|
modification of the work for the customer's own use and reverse
|
||||||
|
engineering for debugging such modifications.
|
||||||
|
|
||||||
|
You must give prominent notice with each copy of the work that the
|
||||||
|
Library is used in it and that the Library and its use are covered by
|
||||||
|
this License. You must supply a copy of this License. If the work
|
||||||
|
during execution displays copyright notices, you must include the
|
||||||
|
copyright notice for the Library among them, as well as a reference
|
||||||
|
directing the user to the copy of this License. Also, you must do one
|
||||||
|
of these things:
|
||||||
|
|
||||||
|
a) Accompany the work with the complete corresponding
|
||||||
|
machine-readable source code for the Library including whatever
|
||||||
|
changes were used in the work (which must be distributed under
|
||||||
|
Sections 1 and 2 above); and, if the work is an executable linked
|
||||||
|
with the Library, with the complete machine-readable "work that
|
||||||
|
uses the Library", as object code and/or source code, so that the
|
||||||
|
user can modify the Library and then relink to produce a modified
|
||||||
|
executable containing the modified Library. (It is understood
|
||||||
|
that the user who changes the contents of definitions files in the
|
||||||
|
Library will not necessarily be able to recompile the application
|
||||||
|
to use the modified definitions.)
|
||||||
|
|
||||||
|
b) Use a suitable shared library mechanism for linking with the
|
||||||
|
Library. A suitable mechanism is one that (1) uses at run time a
|
||||||
|
copy of the library already present on the user's computer system,
|
||||||
|
rather than copying library functions into the executable, and (2)
|
||||||
|
will operate properly with a modified version of the library, if
|
||||||
|
the user installs one, as long as the modified version is
|
||||||
|
interface-compatible with the version that the work was made with.
|
||||||
|
|
||||||
|
c) Accompany the work with a written offer, valid for at
|
||||||
|
least three years, to give the same user the materials
|
||||||
|
specified in Subsection 6a, above, for a charge no more
|
||||||
|
than the cost of performing this distribution.
|
||||||
|
|
||||||
|
d) If distribution of the work is made by offering access to copy
|
||||||
|
from a designated place, offer equivalent access to copy the above
|
||||||
|
specified materials from the same place.
|
||||||
|
|
||||||
|
e) Verify that the user has already received a copy of these
|
||||||
|
materials or that you have already sent this user a copy.
|
||||||
|
|
||||||
|
For an executable, the required form of the "work that uses the
|
||||||
|
Library" must include any data and utility programs needed for
|
||||||
|
reproducing the executable from it. However, as a special exception,
|
||||||
|
the materials to be distributed need not include anything that is
|
||||||
|
normally distributed (in either source or binary form) with the major
|
||||||
|
components (compiler, kernel, and so on) of the operating system on
|
||||||
|
which the executable runs, unless that component itself accompanies
|
||||||
|
the executable.
|
||||||
|
|
||||||
|
It may happen that this requirement contradicts the license
|
||||||
|
restrictions of other proprietary libraries that do not normally
|
||||||
|
accompany the operating system. Such a contradiction means you cannot
|
||||||
|
use both them and the Library together in an executable that you
|
||||||
|
distribute.
|
||||||
|
|
||||||
|
7. You may place library facilities that are a work based on the
|
||||||
|
Library side-by-side in a single library together with other library
|
||||||
|
facilities not covered by this License, and distribute such a combined
|
||||||
|
library, provided that the separate distribution of the work based on
|
||||||
|
the Library and of the other library facilities is otherwise
|
||||||
|
permitted, and provided that you do these two things:
|
||||||
|
|
||||||
|
a) Accompany the combined library with a copy of the same work
|
||||||
|
based on the Library, uncombined with any other library
|
||||||
|
facilities. This must be distributed under the terms of the
|
||||||
|
Sections above.
|
||||||
|
|
||||||
|
b) Give prominent notice with the combined library of the fact
|
||||||
|
that part of it is a work based on the Library, and explaining
|
||||||
|
where to find the accompanying uncombined form of the same work.
|
||||||
|
|
||||||
|
8. You may not copy, modify, sublicense, link with, or distribute
|
||||||
|
the Library except as expressly provided under this License. Any
|
||||||
|
attempt otherwise to copy, modify, sublicense, link with, or
|
||||||
|
distribute the Library is void, and will automatically terminate your
|
||||||
|
rights under this License. However, parties who have received copies,
|
||||||
|
or rights, from you under this License will not have their licenses
|
||||||
|
terminated so long as such parties remain in full compliance.
|
||||||
|
|
||||||
|
9. You are not required to accept this License, since you have not
|
||||||
|
signed it. However, nothing else grants you permission to modify or
|
||||||
|
distribute the Library or its derivative works. These actions are
|
||||||
|
prohibited by law if you do not accept this License. Therefore, by
|
||||||
|
modifying or distributing the Library (or any work based on the
|
||||||
|
Library), you indicate your acceptance of this License to do so, and
|
||||||
|
all its terms and conditions for copying, distributing or modifying
|
||||||
|
the Library or works based on it.
|
||||||
|
|
||||||
|
10. Each time you redistribute the Library (or any work based on the
|
||||||
|
Library), the recipient automatically receives a license from the
|
||||||
|
original licensor to copy, distribute, link with or modify the Library
|
||||||
|
subject to these terms and conditions. You may not impose any further
|
||||||
|
restrictions on the recipients' exercise of the rights granted herein.
|
||||||
|
You are not responsible for enforcing compliance by third parties with
|
||||||
|
this License.
|
||||||
|
|
||||||
|
11. If, as a consequence of a court judgment or allegation of patent
|
||||||
|
infringement or for any other reason (not limited to patent issues),
|
||||||
|
conditions are imposed on you (whether by court order, agreement or
|
||||||
|
otherwise) that contradict the conditions of this License, they do not
|
||||||
|
excuse you from the conditions of this License. If you cannot
|
||||||
|
distribute so as to satisfy simultaneously your obligations under this
|
||||||
|
License and any other pertinent obligations, then as a consequence you
|
||||||
|
may not distribute the Library at all. For example, if a patent
|
||||||
|
license would not permit royalty-free redistribution of the Library by
|
||||||
|
all those who receive copies directly or indirectly through you, then
|
||||||
|
the only way you could satisfy both it and this License would be to
|
||||||
|
refrain entirely from distribution of the Library.
|
||||||
|
|
||||||
|
If any portion of this section is held invalid or unenforceable under any
|
||||||
|
particular circumstance, the balance of the section is intended to apply,
|
||||||
|
and the section as a whole is intended to apply in other circumstances.
|
||||||
|
|
||||||
|
It is not the purpose of this section to induce you to infringe any
|
||||||
|
patents or other property right claims or to contest validity of any
|
||||||
|
such claims; this section has the sole purpose of protecting the
|
||||||
|
integrity of the free software distribution system which is
|
||||||
|
implemented by public license practices. Many people have made
|
||||||
|
generous contributions to the wide range of software distributed
|
||||||
|
through that system in reliance on consistent application of that
|
||||||
|
system; it is up to the author/donor to decide if he or she is willing
|
||||||
|
to distribute software through any other system and a licensee cannot
|
||||||
|
impose that choice.
|
||||||
|
|
||||||
|
This section is intended to make thoroughly clear what is believed to
|
||||||
|
be a consequence of the rest of this License.
|
||||||
|
|
||||||
|
12. If the distribution and/or use of the Library is restricted in
|
||||||
|
certain countries either by patents or by copyrighted interfaces, the
|
||||||
|
original copyright holder who places the Library under this License may add
|
||||||
|
an explicit geographical distribution limitation excluding those countries,
|
||||||
|
so that distribution is permitted only in or among countries not thus
|
||||||
|
excluded. In such case, this License incorporates the limitation as if
|
||||||
|
written in the body of this License.
|
||||||
|
|
||||||
|
13. The Free Software Foundation may publish revised and/or new
|
||||||
|
versions of the Lesser General Public License from time to time.
|
||||||
|
Such new versions will be similar in spirit to the present version,
|
||||||
|
but may differ in detail to address new problems or concerns.
|
||||||
|
|
||||||
|
Each version is given a distinguishing version number. If the Library
|
||||||
|
specifies a version number of this License which applies to it and
|
||||||
|
"any later version", you have the option of following the terms and
|
||||||
|
conditions either of that version or of any later version published by
|
||||||
|
the Free Software Foundation. If the Library does not specify a
|
||||||
|
license version number, you may choose any version ever published by
|
||||||
|
the Free Software Foundation.
|
||||||
|
|
||||||
|
14. If you wish to incorporate parts of the Library into other free
|
||||||
|
programs whose distribution conditions are incompatible with these,
|
||||||
|
write to the author to ask for permission. For software which is
|
||||||
|
copyrighted by the Free Software Foundation, write to the Free
|
||||||
|
Software Foundation; we sometimes make exceptions for this. Our
|
||||||
|
decision will be guided by the two goals of preserving the free status
|
||||||
|
of all derivatives of our free software and of promoting the sharing
|
||||||
|
and reuse of software generally.
|
||||||
|
|
||||||
|
NO WARRANTY
|
||||||
|
|
||||||
|
15. BECAUSE THE LIBRARY IS LICENSED FREE OF CHARGE, THERE IS NO
|
||||||
|
WARRANTY FOR THE LIBRARY, TO THE EXTENT PERMITTED BY APPLICABLE LAW.
|
||||||
|
EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR
|
||||||
|
OTHER PARTIES PROVIDE THE LIBRARY "AS IS" WITHOUT WARRANTY OF ANY
|
||||||
|
KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE
|
||||||
|
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
|
||||||
|
PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE
|
||||||
|
LIBRARY IS WITH YOU. SHOULD THE LIBRARY PROVE DEFECTIVE, YOU ASSUME
|
||||||
|
THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
|
||||||
|
|
||||||
|
16. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN
|
||||||
|
WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY
|
||||||
|
AND/OR REDISTRIBUTE THE LIBRARY AS PERMITTED ABOVE, BE LIABLE TO YOU
|
||||||
|
FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR
|
||||||
|
CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE
|
||||||
|
LIBRARY (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING
|
||||||
|
RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A
|
||||||
|
FAILURE OF THE LIBRARY TO OPERATE WITH ANY OTHER SOFTWARE), EVEN IF
|
||||||
|
SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH
|
||||||
|
DAMAGES.
|
||||||
|
|
||||||
|
END OF TERMS AND CONDITIONS
|
||||||
|
|
||||||
|
How to Apply These Terms to Your New Libraries
|
||||||
|
|
||||||
|
If you develop a new library, and you want it to be of the greatest
|
||||||
|
possible use to the public, we recommend making it free software that
|
||||||
|
everyone can redistribute and change. You can do so by permitting
|
||||||
|
redistribution under these terms (or, alternatively, under the terms of the
|
||||||
|
ordinary General Public License).
|
||||||
|
|
||||||
|
To apply these terms, attach the following notices to the library. It is
|
||||||
|
safest to attach them to the start of each source file to most effectively
|
||||||
|
convey the exclusion of warranty; and each file should have at least the
|
||||||
|
"copyright" line and a pointer to where the full notice is found.
|
||||||
|
|
||||||
|
<one line to give the library's name and a brief idea of what it does.>
|
||||||
|
Copyright (C) <year> <name of author>
|
||||||
|
|
||||||
|
This library is free software; you can redistribute it and/or
|
||||||
|
modify it under the terms of the GNU Lesser General Public
|
||||||
|
License as published by the Free Software Foundation; either
|
||||||
|
version 2.1 of the License, or (at your option) any later version.
|
||||||
|
|
||||||
|
This library is distributed in the hope that it will be useful,
|
||||||
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||||
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
|
||||||
|
Lesser General Public License for more details.
|
||||||
|
|
||||||
|
You should have received a copy of the GNU Lesser General Public
|
||||||
|
License along with this library; if not, write to the Free Software
|
||||||
|
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
|
||||||
|
|
||||||
|
Also add information on how to contact you by electronic and paper mail.
|
||||||
|
|
||||||
|
You should also get your employer (if you work as a programmer) or your
|
||||||
|
school, if any, to sign a "copyright disclaimer" for the library, if
|
||||||
|
necessary. Here is a sample; alter the names:
|
||||||
|
|
||||||
|
Yoyodyne, Inc., hereby disclaims all copyright interest in the
|
||||||
|
library `Frob' (a library for tweaking knobs) written by James Random Hacker.
|
||||||
|
|
||||||
|
<signature of Ty Coon>, 1 April 1990
|
||||||
|
Ty Coon, President of Vice
|
||||||
|
|
||||||
|
That's all there is to it!
|
@ -1,65 +0,0 @@
|
|||||||
diff -up openbabel-2.2.3/configure.in.inchi openbabel-2.2.3/configure.in
|
|
||||||
--- openbabel-2.2.3/configure.in.inchi 2009-07-29 03:05:04.000000000 +0200
|
|
||||||
+++ openbabel-2.2.3/configure.in 2009-09-14 01:14:49.000000000 +0200
|
|
||||||
@@ -239,8 +239,11 @@ AC_SUBST(LIBDL)
|
|
||||||
AM_PATH_XML2(2.6.5)
|
|
||||||
AM_CONDITIONAL(BUILD_XML, test x"$XML_LIBS" != "x")
|
|
||||||
|
|
||||||
+AC_CHECK_LIB(stdinchi, GetStdINCHI, LIBSTDINCHI="-lstdinchi", LIBSTDINCHI="")
|
|
||||||
AC_CHECK_LIB(inchi, GetINCHI, LIBINCHI="-linchi", LIBINCHI="")
|
|
||||||
-AM_CONDITIONAL(BUILD_INCHI, test x"$LIBINCHI" = "x" -o "$inchi" = "yes")
|
|
||||||
+AM_CONDITIONAL(HAVE_INCHI, test x"$LIBINCHI" != "x" -o x"$LIBSTDINCHI" != "x" -o "$inchi" = "yes")
|
|
||||||
+AM_CONDITIONAL(HAVE_STDINCHI, test x"$LIBSTDINCHI" != "x")
|
|
||||||
+AM_CONDITIONAL(BUILD_INCHI, test "$inchi" = "yes")
|
|
||||||
|
|
||||||
AC_CHECK_LIB(z, inflateEnd, [zlib_cv_libz=yes], [zlib_cv_libz=no])
|
|
||||||
AC_CHECK_HEADER(zlib.h, [zlib_cv_zlib_h=yes], [zlib_cv_zlib_h=no])
|
|
||||||
diff -up openbabel-2.2.3/src/formats/Makefile.am.inchi openbabel-2.2.3/src/formats/Makefile.am
|
|
||||||
--- openbabel-2.2.3/src/formats/Makefile.am.inchi 2009-07-09 15:05:02.000000000 +0200
|
|
||||||
+++ openbabel-2.2.3/src/formats/Makefile.am 2009-09-14 01:15:55.000000000 +0200
|
|
||||||
@@ -39,11 +39,17 @@ endif
|
|
||||||
|
|
||||||
if !BUILD_SHARED
|
|
||||||
noinst_LTLIBRARIES = libformats.la
|
|
||||||
+if HAVE_INCHI
|
|
||||||
if BUILD_INCHI
|
|
||||||
libformats_la_LIBADD = inchi102/libinchi.la
|
|
||||||
else
|
|
||||||
+if HAVE_STDINCHI
|
|
||||||
+libformats_la_LIBADD = -lstdinchi
|
|
||||||
+else
|
|
||||||
libformats_la_LIBADD = -linchi
|
|
||||||
endif
|
|
||||||
+endif
|
|
||||||
+endif
|
|
||||||
libformats_la_SOURCES = \
|
|
||||||
APIInterface.cpp MCDLformat.cpp \
|
|
||||||
CSRformat.cpp PQSformat.cpp alchemyformat.cpp \
|
|
||||||
@@ -124,7 +130,7 @@ if HAVE_SHARED_POINTER
|
|
||||||
formats_LTLIBRARIES += chemdrawcdxformat.la chemkinformat.la \
|
|
||||||
rxnformat.la rsmiformat.la
|
|
||||||
endif
|
|
||||||
-if BUILD_INCHI
|
|
||||||
+if HAVE_INCHI
|
|
||||||
formats_LTLIBRARIES += inchiformat.la
|
|
||||||
endif
|
|
||||||
if BUILD_ZLIB
|
|
||||||
@@ -261,12 +267,18 @@ hinformat_la_SOURCES = hinformat.cpp
|
|
||||||
hinformat_la_LDFLAGS = -module -avoid-version -no-undefined $(win32ldflags) ../libopenbabel.la
|
|
||||||
|
|
||||||
inchiformat_la_SOURCES = inchiformat.cpp getinchi.cpp
|
|
||||||
+if HAVE_INCHI
|
|
||||||
if BUILD_INCHI
|
|
||||||
inchiformat_la_LDFLAGS = -module -avoid-version -no-undefined $(win32ldflags) ../libopenbabel.la inchi102/libinchi.la
|
|
||||||
else
|
|
||||||
inchiformat_la_LDFLAGS = -module -avoid-version -no-undefined $(win32ldflags) ../libopenbabel.la
|
|
||||||
+if HAVE_STDINCHI
|
|
||||||
+inchiformat_la_LIBADD = -lstdinchi
|
|
||||||
+else
|
|
||||||
inchiformat_la_LIBADD = -linchi
|
|
||||||
endif
|
|
||||||
+endif
|
|
||||||
+endif
|
|
||||||
|
|
||||||
jaguarformat_la_SOURCES = jaguarformat.cpp
|
|
||||||
jaguarformat_la_LDFLAGS = -module -avoid-version -no-undefined $(win32ldflags) ../libopenbabel.la
|
|
20
openbabel-noswig-rubymethod.patch
Normal file
20
openbabel-noswig-rubymethod.patch
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
diff -up openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt.noswig_ruby openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt
|
||||||
|
--- openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt.noswig_ruby 2015-02-07 21:45:57.930604455 +0100
|
||||||
|
+++ openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt 2015-02-07 21:48:41.744097913 +0100
|
||||||
|
@@ -374,10 +374,15 @@ if (DO_RUBY_BINDINGS)
|
||||||
|
set(WORKAROUND_CMAKE260_BUG "s/rb_define_module(\"Openbabel\")/rb_define_module(\"OpenBabel\")/")
|
||||||
|
add_custom_command(OUTPUT ${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.cpp
|
||||||
|
COMMAND ${SWIG_EXECUTABLE} -ruby -c++ -small -O -templatereduce -naturalvar -autorename -I${openbabel_SOURCE_DIR}/include -I${openbabel_BINARY_DIR}/include -o ${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.txt ${openbabel_SOURCE_DIR}/scripts/openbabel-ruby.i
|
||||||
|
- COMMAND sed -e '${WORKAROUND_CMAKE_260_BUG}' -e's/void Init_OpenBabel/void Init_openbabel/' <${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.txt >${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.cpp
|
||||||
|
+ COMMAND sed -e '${WORKAROUND_CMAKE260_BUG}' -e's/void Init_OpenBabel/void Init_openbabel/' <${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.txt >${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.cpp
|
||||||
|
COMMAND ${CMAKE_COMMAND} -E remove ${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.txt
|
||||||
|
MAIN_DEPENDENCY openbabel-ruby.i
|
||||||
|
)
|
||||||
|
+ else (RUN_SWIG)
|
||||||
|
+ # Fix openbabel-ruby.cpp also in this case
|
||||||
|
+ execute_process(
|
||||||
|
+ COMMAND sed -i -e s/void\ Init_OpenBabel/void\ Init_openbabel/ ${openbabel_SOURCE_DIR}/scripts/ruby/openbabel-ruby.cpp
|
||||||
|
+ )
|
||||||
|
endif (RUN_SWIG)
|
||||||
|
|
||||||
|
include_directories(
|
29
openbabel-perl.patch
Normal file
29
openbabel-perl.patch
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
diff -up openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt.rpm openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt
|
||||||
|
--- openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt.rpm 2015-02-04 20:04:57.000000000 +0100
|
||||||
|
+++ openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt 2015-02-07 23:38:54.649356914 +0100
|
||||||
|
@@ -336,12 +336,23 @@ if (DO_PERL_BINDINGS)
|
||||||
|
if(NOT BINDINGS_ONLY)
|
||||||
|
add_dependencies(bindings_perl openbabel)
|
||||||
|
endif()
|
||||||
|
+ execute_process(
|
||||||
|
+ COMMAND
|
||||||
|
+ ${PERL_EXECUTABLE} -V:installvendorarch
|
||||||
|
+ OUTPUT_VARIABLE
|
||||||
|
+ PERL_INSTALL_DIR_OUTPUT
|
||||||
|
+ RESULT_VARIABLE
|
||||||
|
+ PERL_INSTALL_DIR_RESULT
|
||||||
|
+ )
|
||||||
|
+ if (NOT PERL_INSTALL_DIR_RESULT)
|
||||||
|
+ string(REGEX REPLACE "installvendorarch='([^']+)'.*" "\\1" PERL_INSTALL_DIR ${PERL_INSTALL_DIR_OUTPUT})
|
||||||
|
+ endif (NOT PERL_INSTALL_DIR_RESULT)
|
||||||
|
|
||||||
|
install(TARGETS bindings_perl
|
||||||
|
- LIBRARY DESTINATION ${LIB_INSTALL_DIR}/auto/Chemistry/OpenBabel/
|
||||||
|
+ LIBRARY DESTINATION ${PERL_INSTALL_DIR}/auto/Chemistry/OpenBabel/
|
||||||
|
COMPONENT bindings_perl)
|
||||||
|
install(FILES ${openbabel_SOURCE_DIR}/scripts/perl/OpenBabel.pm
|
||||||
|
- DESTINATION ${LIB_INSTALL_DIR}/Chemistry/
|
||||||
|
+ DESTINATION ${PERL_INSTALL_DIR}/Chemistry/
|
||||||
|
COMPONENT bindings_perl)
|
||||||
|
|
||||||
|
endif (DO_PERL_BINDINGS)
|
30
openbabel-plugindir.patch
Normal file
30
openbabel-plugindir.patch
Normal file
@ -0,0 +1,30 @@
|
|||||||
|
diff -up a/CMakeLists.txt.plugindir b/CMakeLists.txt
|
||||||
|
--- a/CMakeLists.txt.plugindir 2015-02-07 21:42:44.431479900 +0100
|
||||||
|
+++ b/CMakeLists.txt 2015-02-07 21:43:29.000429326 +0100
|
||||||
|
@@ -24,7 +24,7 @@
|
||||||
|
# had too many 1.100.1 releases. :-)
|
||||||
|
set(BABEL_MAJ_VER 3)
|
||||||
|
set(BABEL_MIN_VER 1)
|
||||||
|
-set(BABEL_PATCH_VER 0)
|
||||||
|
+set(BABEL_PATCH_VER 1)
|
||||||
|
|
||||||
|
# This should be phased out in preference for just using the target name
|
||||||
|
set(BABEL_LIBRARY openbabel)
|
||||||
|
@@ -750,7 +750,7 @@
|
||||||
|
"${openbabel_BINARY_DIR}/OpenBabel3ConfigVersion.cmake" @ONLY)
|
||||||
|
|
||||||
|
# Now to configure the installed config file.
|
||||||
|
-set(OB_CONFIG_DIR "${LIB_INSTALL_DIR}/cmake/openbabel3")
|
||||||
|
+set(OB_CONFIG_DIR "lib${LIB_SUFFIX}/cmake/openbabel3")
|
||||||
|
set(OpenBabel3_INCLUDE_DIRS "\${OpenBabel3_INSTALL_PREFIX}/${OB_INCLUDE_DIRS}")
|
||||||
|
set(OpenBabel3_LIBRARIES "$<TARGET_FILE:openbabel>")
|
||||||
|
|
||||||
|
--- a/OpenBabel3Config.cmake.orig.in 2020-05-08 17:38:02.000000000 +0200
|
||||||
|
+++ b/OpenBabel3Config.cmake.in 2022-09-29 21:36:17.995630395 +0200
|
||||||
|
@@ -1,5 +1,5 @@
|
||||||
|
# The OpenBabel3 config file. To get the targets include the exports file.
|
||||||
|
-get_filename_component(OpenBabel3_INSTALL_PREFIX "${OpenBabel3_DIR}@REL_REF@"
|
||||||
|
+get_filename_component(OpenBabel3_INSTALL_PREFIX "/usr"
|
||||||
|
ABSOLUTE)
|
||||||
|
|
||||||
|
set(OpenBabel3_VERSION_MAJOR "@BABEL_MAJ_VER@")
|
@ -1,15 +0,0 @@
|
|||||||
diff -up openbabel-2.2.1b3-20090215-r2890/scripts/Makefile.am.r openbabel-2.2.1b3-20090215-r2890/scripts/Makefile.am
|
|
||||||
diff -up openbabel-2.2.1b3-20090215-r2890/scripts/perl/Makefile.PL.r openbabel-2.2.1b3-20090215-r2890/scripts/perl/Makefile.PL
|
|
||||||
--- openbabel-2.2.1b3-20090215-r2890/scripts/perl/Makefile.PL.r 2008-12-01 18:41:42.000000000 +0100
|
|
||||||
+++ openbabel-2.2.1b3-20090215-r2890/scripts/perl/Makefile.PL 2009-03-01 10:43:01.000000000 +0100
|
|
||||||
@@ -3,8 +3,8 @@ use ExtUtils::MakeMaker;
|
|
||||||
use lib 'inc';
|
|
||||||
use Devel::CheckLib;
|
|
||||||
|
|
||||||
-check_lib_or_exit( lib => 'openbabel' , libpath =>
|
|
||||||
-@ENV{"LD_LIBRARY_PATH"});
|
|
||||||
+#check_lib_or_exit( lib => 'openbabel' , libpath =>
|
|
||||||
+#@ENV{"LD_LIBRARY_PATH"});
|
|
||||||
|
|
||||||
$CC = 'g++';
|
|
||||||
$srcdir = '../../src';
|
|
12
openbabel-ruby19-vendorarch.patch
Normal file
12
openbabel-ruby19-vendorarch.patch
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
diff -up openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt.ruby_vendor openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt
|
||||||
|
--- openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt.ruby_vendor 2015-02-04 20:04:57.000000000 +0100
|
||||||
|
+++ openbabel-75414ad4e043f16ba72ae51c7ca60f448576688d/scripts/CMakeLists.txt 2015-02-07 23:38:54.649356914 +0100
|
||||||
|
@@ -400,7 +416,7 @@ if (DO_RUBY_BINDINGS)
|
||||||
|
endif()
|
||||||
|
|
||||||
|
install(TARGETS bindings_ruby
|
||||||
|
- LIBRARY DESTINATION ${LIB_INSTALL_DIR}
|
||||||
|
+ LIBRARY DESTINATION ${LIB_INSTALL_DIR}/ruby/vendor_ruby
|
||||||
|
COMPONENT bindings_ruby)
|
||||||
|
|
||||||
|
endif (DO_RUBY_BINDINGS)
|
727
openbabel.spec
727
openbabel.spec
@ -1,35 +1,80 @@
|
|||||||
%define perl_vendorarch %(eval "`perl -V:installvendorarch`"; echo $installvendorarch)
|
%{!?perl_vendorarch:%global perl_vendorarch %(eval "`perl -V:installvendorarch`"; echo $installvendorarch)}
|
||||||
%define perl_archlib %(eval "`perl -V:archlib`"; echo $archlib)
|
|
||||||
%{!?python_sitelib: %define python_sitelib %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib()")}
|
|
||||||
%{!?python_sitearch: %define python_sitearch %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib(1)")}
|
|
||||||
%define ruby_sitearch %(ruby -rrbconfig -e 'puts Config::CONFIG["sitearchdir"]')
|
|
||||||
|
|
||||||
%define beta_ver %{nil}
|
# we don't want to provide private Perl or Python extension libs
|
||||||
%define beta_str %{nil}
|
%global __provides_exclude_from ^(%{perl_vendorarch}/auto|%{python3_sitearch})/.*\\.so$
|
||||||
|
|
||||||
|
# Avoid LTO flags in these architectures:
|
||||||
|
# eigen3/Eigen/src/Core/arch/AltiVec/MatrixProduct.h:1199:26:
|
||||||
|
# error: inlining failed in call to 'always_inline' 'Eigen::internal::bload<Eigen::internal::blas_data_mapper<double, long, 0, 0, 1>, double __vector(2), long, 2l, 0,
|
||||||
|
%if 0%{?rhel}
|
||||||
|
%ifarch %{power64}
|
||||||
|
%define _lto_cflags %{nil}
|
||||||
|
%endif
|
||||||
|
%endif
|
||||||
|
|
||||||
Name: openbabel
|
Name: openbabel
|
||||||
Version: 2.2.3
|
Version: 3.1.1
|
||||||
Release: 1%{beta_ver}%{?dist}
|
Release: 18%{?dist}
|
||||||
Summary: Chemistry software file format converter
|
Summary: Chemistry software file format converter
|
||||||
License: GPLv2
|
License: GPL-2.0-only
|
||||||
Group: Applications/File
|
URL: https://openbabel.org/
|
||||||
URL: http://openbabel.org/
|
Source0: https://github.com/openbabel/openbabel/archive/openbabel-openbabel-%(echo %{version} | tr '.' '-').tar.gz
|
||||||
Source: http://downloads.sourceforge.net/sourceforge/openbabel/%{name}-%{version}%{beta_str}.tar.gz
|
Source1: obgui.desktop
|
||||||
Patch1: %{name}-rpm.patch
|
Source2: openbabel-inchi-license-lgpl-2.1.txt
|
||||||
Patch3: %{name}-inchi.patch
|
|
||||||
BuildRoot: %{_tmppath}/%{name}-%{version}-%{release}-root-%(%{__id_u} -n)
|
# fix perl modules install path
|
||||||
BuildRequires: inchi-devel
|
Patch0: %{name}-perl.patch
|
||||||
BuildRequires: libtool
|
|
||||||
BuildRequires: libxml2-devel
|
# fix openbabel version + cmake config files
|
||||||
BuildRequires: perl(ExtUtils::MakeMaker)
|
Patch1: %{name}-plugindir.patch
|
||||||
BuildRequires: python
|
|
||||||
BuildRequires: python-devel
|
# fix SWIG_init even when not using swig (#772149)
|
||||||
BuildRequires: ruby
|
Patch2: %{name}-noswig-rubymethod.patch
|
||||||
BuildRequires: ruby-devel
|
|
||||||
|
# On F-17, directory for C ruby files changed to use vendorarch directory
|
||||||
|
Patch3: %{name}-ruby19-vendorarch.patch
|
||||||
|
|
||||||
|
# temporarily disable some tests on:
|
||||||
|
# - ppc64 and s390(x) to unblock other builds (#1108103)
|
||||||
|
# - ARM (#1094491)
|
||||||
|
# - aarch64 (#1094513)
|
||||||
|
# Upstream bugs: https://sourceforge.net/p/openbabel/bugs/927/ https://sourceforge.net/p/openbabel/bugs/945/
|
||||||
|
Patch4: %{name}-disable-tests.patch
|
||||||
|
|
||||||
|
# Fix path to libdir in .pc file
|
||||||
|
# https://bugzilla.redhat.com/show_bug.cgi?id=1669664
|
||||||
|
Patch5: %{name}-fix-libdir-in-pkgconfig.patch
|
||||||
|
|
||||||
|
# Math 4 test is failing on s390x only
|
||||||
|
Patch6: %{name}-disable-tests-s390x.patch
|
||||||
|
|
||||||
|
Patch7: %{name}-3.1.1-fix_bug2223.patch
|
||||||
|
Patch8: %{name}-3.1.1-fix_bug2217.patch
|
||||||
|
Patch9: %{name}-3.1.1-bug2378.patch
|
||||||
|
Patch10: %{name}-3.1.1-bug2493.patch
|
||||||
|
|
||||||
|
BuildRequires: make
|
||||||
|
%if 0%{?el7}
|
||||||
|
BuildRequires: boost169-devel
|
||||||
|
%else
|
||||||
|
BuildRequires: boost-devel
|
||||||
|
%endif
|
||||||
BuildRequires: swig
|
BuildRequires: swig
|
||||||
#TODO: enable when GUI is functional
|
BuildRequires: cmake3
|
||||||
#BuildRequires: wxGTK-devel
|
BuildRequires: dos2unix
|
||||||
BuildRequires: zlib-devel
|
BuildRequires: desktop-file-utils
|
||||||
|
BuildRequires: eigen3-devel
|
||||||
|
BuildRequires: gcc-c++
|
||||||
|
%if 0%{?fedora}
|
||||||
|
BuildRequires: inchi-devel >= 1.0.3
|
||||||
|
BuildRequires: wxGTK-devel
|
||||||
|
%else
|
||||||
|
BuildRequires: wxGTK3-devel
|
||||||
|
%endif
|
||||||
|
BuildRequires: libxml2-devel
|
||||||
|
BuildRequires: ImageMagick
|
||||||
|
BuildRequires: rapidjson-devel
|
||||||
|
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||||
|
|
||||||
%description
|
%description
|
||||||
Open Babel is a free, open-source version of the Babel chemistry file
|
Open Babel is a free, open-source version of the Babel chemistry file
|
||||||
@ -38,149 +83,595 @@ Babel left off, as a cross-platform program and library designed to
|
|||||||
interconvert between many file formats used in molecular modeling,
|
interconvert between many file formats used in molecular modeling,
|
||||||
computational chemistry, and many related areas.
|
computational chemistry, and many related areas.
|
||||||
|
|
||||||
Open Babel includes two components, a command-line utility and a C++
|
This package contains the command-line utility, which is intended to
|
||||||
library. The command-line utility is intended to be used as a replacement
|
be used as a replacement for the original babel program, to translate
|
||||||
for the original babel program, to translate between various chemical file
|
between various chemical file formats as well as a wide variety of
|
||||||
formats. The C++ library includes all of the file-translation code as well
|
utilities to foster development of other open source scientific
|
||||||
as a wide variety of utilities to foster development of other open source
|
software.
|
||||||
scientific software.
|
|
||||||
|
|
||||||
%package devel
|
%package devel
|
||||||
Summary: Development tools for programs which will use the Open Babel library
|
Summary: Development tools for programs which will use the Open Babel library
|
||||||
Group: Development/Libraries
|
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||||
Requires: %{name} = %{version}-%{release}
|
|
||||||
Requires: pkgconfig
|
|
||||||
|
|
||||||
%description devel
|
%description devel
|
||||||
The %{name}-devel package includes the header files and libraries
|
The %{name}-devel package includes the header files and libraries
|
||||||
necessary for developing programs using the Open Babel library.
|
necessary for developing programs using the Open Babel library.
|
||||||
|
|
||||||
If you are going to develop programs which will use this library
|
%package doc
|
||||||
you should install %{name}-devel. You'll also need to have the
|
Summary: Additional documentation for the Open Babel library
|
||||||
%{name} package installed.
|
BuildArch: noarch
|
||||||
|
|
||||||
|
%description doc
|
||||||
|
This package contains additional documentation for Open Babel.
|
||||||
|
|
||||||
|
%package gui
|
||||||
|
Summary: Chemistry software file format converter - GUI version
|
||||||
|
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||||
|
|
||||||
|
%description gui
|
||||||
|
Open Babel is a free, open-source version of the Babel chemistry file
|
||||||
|
translation program. Open Babel is a project designed to pick up where
|
||||||
|
Babel left off, as a cross-platform program and library designed to
|
||||||
|
interconvert between many file formats used in molecular modeling,
|
||||||
|
computational chemistry, and many related areas.
|
||||||
|
|
||||||
|
This package contains the graphical interface.
|
||||||
|
|
||||||
|
%package libs
|
||||||
|
Summary: Chemistry software file format converter - libraries
|
||||||
|
%if 0%{?rhel}
|
||||||
|
License: GPL-2.0-only AND LGPL-2.1-or-later
|
||||||
|
Provides: bundled(libinchi) = 1.0.4
|
||||||
|
%endif
|
||||||
|
|
||||||
|
%description libs
|
||||||
|
Open Babel is a free, open-source version of the Babel chemistry file
|
||||||
|
translation program. Open Babel is a project designed to pick up where
|
||||||
|
Babel left off, as a cross-platform program and library designed to
|
||||||
|
interconvert between many file formats used in molecular modeling,
|
||||||
|
computational chemistry, and many related areas.
|
||||||
|
|
||||||
|
This package contains the C++ library, which includes all of the
|
||||||
|
file-translation code.
|
||||||
|
|
||||||
%package -n perl-%{name}
|
%package -n perl-%{name}
|
||||||
Group: System Environment/Libraries
|
|
||||||
Summary: Perl wrapper for the Open Babel library
|
Summary: Perl wrapper for the Open Babel library
|
||||||
Requires: perl(:MODULE_COMPAT_%(eval "`%{__perl} -V:version`"; echo $version))
|
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||||
Obsoletes: %{name}-perl < 2.2.0
|
BuildRequires: perl-devel
|
||||||
Provides: %{name}-perl = %{version}-%{release}
|
BuildRequires: perl-generators
|
||||||
|
|
||||||
%description -n perl-%{name}
|
%description -n perl-%{name}
|
||||||
Perl wrapper for the Open Babel library.
|
Perl wrapper for the Open Babel library.
|
||||||
|
|
||||||
%package -n python-%{name}
|
%package -n python3-%{name}
|
||||||
Group: System Environment/Libraries
|
|
||||||
Summary: Python wrapper for the Open Babel library
|
Summary: Python wrapper for the Open Babel library
|
||||||
Obsoletes: %{name}-python < 2.2.0
|
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||||
Provides: %{name}-python = %{version}-%{release}
|
BuildRequires: python3-devel
|
||||||
|
BuildRequires: python3-setuptools
|
||||||
|
%{?python_provide:%python_provide python3-%{name}}
|
||||||
|
Obsoletes: python2-%{name} < 0:%{version}-%{release}
|
||||||
|
|
||||||
%description -n python-%{name}
|
%description -n python3-%{name}
|
||||||
Python wrapper for the Open Babel library.
|
Python3 wrapper for the Open Babel library.
|
||||||
|
|
||||||
%package -n ruby-%{name}
|
%package -n ruby-%{name}
|
||||||
Summary: Ruby wrapper for the Open Babel library
|
Summary: Ruby wrapper for the Open Babel library
|
||||||
Group: Development/Libraries
|
Requires: ruby(release)
|
||||||
Requires: ruby(abi) = 1.8
|
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||||
Requires: %{name} = %{version}-%{release}
|
BuildRequires: ruby-devel
|
||||||
|
|
||||||
%description -n ruby-%{name}
|
%description -n ruby-%{name}
|
||||||
Ruby wrapper for the Open Babel library.
|
Ruby wrapper for the Open Babel library.
|
||||||
|
|
||||||
%prep
|
%prep
|
||||||
%setup -q -n %{name}-%{version}%{beta_str}
|
%setup -q -n %{name}-%{name}-%(echo %{version} | tr '.' '-')
|
||||||
%patch1 -p1 -b .r
|
%patch0 -p1 -b .perl_path
|
||||||
%patch3 -p1 -b .inchi
|
%patch1 -p1 -b .plugindir
|
||||||
chmod 644 src/formats/mmcifformat.cpp
|
%patch2 -p1 -b .noswig_ruby
|
||||||
|
%patch3 -p1 -b .ruby_vendor
|
||||||
|
%ifarch aarch64 %{arm} %{power64} s390x
|
||||||
|
%patch4 -p1 -b .tests
|
||||||
|
%endif
|
||||||
|
%patch5 -p1 -b .s390x
|
||||||
|
%ifarch s390x
|
||||||
|
%patch6 -p1 -b .backup
|
||||||
|
%endif
|
||||||
|
%patch7 -p1 -b .backup
|
||||||
|
%patch8 -p1 -b .backup
|
||||||
|
%patch9 -p1 -b .backup
|
||||||
|
%patch10 -p1 -b .backup
|
||||||
|
|
||||||
|
%if 0%{?fedora}
|
||||||
|
rm -rf src/formats/libinchi
|
||||||
|
%else
|
||||||
|
cp -p %{SOURCE2} ./inchi-license-lgpl-2.1.txt
|
||||||
|
%endif
|
||||||
|
|
||||||
|
# convert to Unix line endings
|
||||||
|
dos2unix -k \
|
||||||
|
data/chemdrawcdx.h \
|
||||||
|
include/openbabel/{tautomer.h,math/align.h} \
|
||||||
|
src/math/align.cpp \
|
||||||
|
test/testsmartssym.py \
|
||||||
|
|
||||||
|
convert src/GUI/babel.xpm -transparent white babel.png
|
||||||
|
|
||||||
|
# Remove duplicate html files
|
||||||
|
pushd doc
|
||||||
|
for man in *.1; do
|
||||||
|
html=`basename $man .1`.html
|
||||||
|
if [ -f $html ]; then
|
||||||
|
rm $html
|
||||||
|
fi
|
||||||
|
done
|
||||||
|
popd
|
||||||
|
|
||||||
%build
|
%build
|
||||||
autoreconf --force --install
|
mkdir -p %{_target_platform}
|
||||||
%configure --enable-shared=yes --enable-static=no --disable-inchi --enable-maintainer-mode
|
%if 0%{?fedora} || 0%{?eln}
|
||||||
%{__make} %{?_smp_mflags}
|
# RHBZ #1996330
|
||||||
|
%ifarch %{power64}
|
||||||
|
export CXXFLAGS="%{optflags} -DEIGEN_ALTIVEC_DISABLE_MMA"
|
||||||
|
%endif
|
||||||
|
%endif
|
||||||
|
%cmake3 -B %{_target_platform} \
|
||||||
|
-Wno-dev \
|
||||||
|
-DCMAKE_SKIP_RPATH:BOOL=ON \
|
||||||
|
-DBUILD_GUI:BOOL=ON \
|
||||||
|
-DPYTHON_BINDINGS:BOOL=ON \
|
||||||
|
-DPYTHON_EXECUTABLE=%{__python3} \
|
||||||
|
-DPERL_BINDINGS:BOOL=ON \
|
||||||
|
-DRUBY_BINDINGS:BOOL=ON \
|
||||||
|
-DWITH_MAEPARSER:BOOL=OFF \
|
||||||
|
-DWITH_COORDGEN:BOOL=OFF \
|
||||||
|
-DOB_PLUGIN_INSTALL_DIR:PATH=%{_lib}/openbabel3 \
|
||||||
|
%if 0%{?rhel}
|
||||||
|
-DOPENBABEL_USE_SYSTEM_INCHI=false \
|
||||||
|
%else
|
||||||
|
-DOPENBABEL_USE_SYSTEM_INCHI=true \
|
||||||
|
%endif
|
||||||
|
-DENABLE_VERSIONED_FORMATS=false \
|
||||||
|
-DRUN_SWIG=true \
|
||||||
|
-DENABLE_TESTS:BOOL=ON \
|
||||||
|
-DOPTIMIZE_NATIVE=OFF \
|
||||||
|
-DGLIBC_24_COMPATIBLE:BOOL=OFF \
|
||||||
|
%if 0%{?el7}
|
||||||
|
-DBoost_FILESYSTEM_LIBRARY_RELEASE:FILEPATH=%{_libdir}/boost169/libboost_filesystem.so \
|
||||||
|
-DBoost_SERIALIZATION_LIBRARY_RELEASE:FILEPATH=%{_libdir}/boost169/libboost_serialization.so \
|
||||||
|
-DBoost_SYSTEM_LIBRARY_RELEASE:FILEPATH=%{_libdir}/boost169/libboost_system.so \
|
||||||
|
-DBoost_INCLUDE_DIR:PATH=%{_includedir}/boost169 \
|
||||||
|
-DBoost_LIBRARY_DIR_RELEASE:PATH=%{_libdir}/boost169
|
||||||
|
%endif
|
||||||
|
|
||||||
pushd scripts/perl
|
%make_build -C %{_target_platform}
|
||||||
perl Makefile.PL INSTALLDIRS="vendor"
|
|
||||||
%{__make} %{?_smp_mflags} OPTIMIZE="$RPM_OPT_FLAGS"
|
|
||||||
popd
|
|
||||||
|
|
||||||
pushd scripts/python
|
|
||||||
python setup.py build
|
|
||||||
popd
|
|
||||||
|
|
||||||
pushd scripts/ruby
|
|
||||||
ruby extconf.rb --with-openbabel-include=../../include --with-openbabel-lib=../../src/.libs
|
|
||||||
%{__make} %{?_smp_mflags}
|
|
||||||
popd
|
|
||||||
|
|
||||||
%install
|
%install
|
||||||
%{__rm} -rf $RPM_BUILD_ROOT
|
%make_install -C %{_target_platform}
|
||||||
|
|
||||||
%{__make} install DESTDIR=$RPM_BUILD_ROOT
|
rm -f %{buildroot}%{_libdir}/cmake/openbabel2/*.cmake
|
||||||
|
|
||||||
%{__rm} $RPM_BUILD_ROOT%{_libdir}{,/%{name}/%{version}%{beta_ver}}/*.la
|
desktop-file-install --dir=%{buildroot}%{_datadir}/applications %{SOURCE1}
|
||||||
|
install -Dpm644 babel.png %{buildroot}%{_datadir}/pixmaps/babel.png
|
||||||
|
|
||||||
pushd scripts/perl
|
# Create profile files
|
||||||
%{__make} install DESTDIR=$RPM_BUILD_ROOT
|
mkdir -p %{buildroot}%{_sysconfdir}/profile.d
|
||||||
popd
|
cat > %{buildroot}%{_sysconfdir}/profile.d/openbabel3.sh <<EOF
|
||||||
%{__rm} -f $RPM_BUILD_ROOT%{perl_archlib}/perllocal.pod
|
BABEL_LIBDIR=%{_libdir}/%{name}3
|
||||||
%{__rm} -f $RPM_BUILD_ROOT%{perl_vendorarch}/*/Chemistry/OpenBabel/{.packlist,OpenBabel.bs}
|
export BABEL_LIBDIR
|
||||||
chmod 755 $RPM_BUILD_ROOT%{perl_vendorarch}/*/Chemistry/OpenBabel/OpenBabel.so
|
BABEL_DATADIR=%{_datadir}/%{name}
|
||||||
|
export BABEL_DATADIR
|
||||||
pushd scripts/python
|
EOF
|
||||||
%{__python} setup.py install --skip-build --root $RPM_BUILD_ROOT
|
cat > %{buildroot}%{_sysconfdir}/profile.d/openbabel3.csh <<EOF
|
||||||
%{__python} setup.py install -O1 --skip-build --root $RPM_BUILD_ROOT
|
setenv BABEL_LIBDIR %{_libdir}/%{name}3
|
||||||
popd
|
setenv BABEL_DATADIR %{_datadir}/%{name}
|
||||||
chmod 755 $RPM_BUILD_ROOT%{python_sitearch}/_openbabel.so
|
EOF
|
||||||
|
|
||||||
pushd scripts/ruby
|
|
||||||
%{__make} install DESTDIR=$RPM_BUILD_ROOT
|
|
||||||
popd
|
|
||||||
|
|
||||||
%clean
|
|
||||||
%{__rm} -rf $RPM_BUILD_ROOT
|
|
||||||
|
|
||||||
|
%if 1
|
||||||
%check
|
%check
|
||||||
%{__make} check
|
%define _vpath_builddir %{_target_platform}
|
||||||
|
pushd %{_vpath_builddir}
|
||||||
|
|
||||||
%post -p /sbin/ldconfig
|
# rm the built ruby bindings for testsuite to succeed (Red Hat bugzilla ticket #1191173)
|
||||||
|
rm -f %{_lib}/openbabel.so
|
||||||
|
|
||||||
%postun -p /sbin/ldconfig
|
export CTEST_OUTPUT_ON_FAILURE=1
|
||||||
|
export PYTHONPATH=%{buildroot}%{python3_sitearch}
|
||||||
|
%if 0%{?el7}
|
||||||
|
ctest3 -j1 --force-new-ctest-process -E 'test_cifspacegroup_1|test_cifspacegroup_2'
|
||||||
|
%else
|
||||||
|
# See https://github.com/openbabel/openbabel/issues/2138
|
||||||
|
%ifarch aarch64 %{arm} %{power64} s390x
|
||||||
|
ctest3 -j1 --force-new-ctest-process -E 'pybindtest_bindings|pybindtest_obconv_writers'
|
||||||
|
%else
|
||||||
|
ctest3 -j1 --force-new-ctest-process
|
||||||
|
%endif
|
||||||
|
%endif
|
||||||
|
%endif
|
||||||
|
|
||||||
|
%if 0%{?el7}
|
||||||
|
%ldconfig_scriptlets libs
|
||||||
|
%endif
|
||||||
|
|
||||||
%files
|
%files
|
||||||
%defattr(-,root,root,-)
|
%config(noreplace) %{_sysconfdir}/profile.d/openbabel3.sh
|
||||||
%doc AUTHORS COPYING ChangeLog README THANKS
|
%config(noreplace) %{_sysconfdir}/profile.d/openbabel3.csh
|
||||||
%doc doc/*.html
|
%{_bindir}/ob*
|
||||||
%doc doc/README* doc/babel*.inc doc/dioxin.*
|
%{_bindir}/roundtrip
|
||||||
%{_bindir}/*
|
%{_mandir}/man1/*.1*
|
||||||
%{_mandir}/man1/*
|
%exclude %{_bindir}/obgui
|
||||||
%{_datadir}/%{name}
|
%exclude %{_mandir}/man1/obgui.1*
|
||||||
%{_libdir}/libopenbabel.so.*
|
|
||||||
%{_libdir}/%{name}
|
|
||||||
|
|
||||||
%files devel
|
%files devel
|
||||||
%defattr(-,root,root,-)
|
%{_includedir}/%{name}3/
|
||||||
%{_includedir}/%{name}-2.0
|
|
||||||
%{_libdir}/libopenbabel.so
|
%{_libdir}/libopenbabel.so
|
||||||
%{_libdir}/pkgconfig/*.pc
|
%{_libdir}/libopenbabel.so.7
|
||||||
|
%{_libdir}/pkgconfig/openbabel-3.pc
|
||||||
|
%{_libdir}/cmake/openbabel3/
|
||||||
|
%if 0%{?rhel}
|
||||||
|
%{_libdir}/libinchi.so
|
||||||
|
%{_includedir}/inchi/
|
||||||
|
%endif
|
||||||
|
|
||||||
|
%files doc
|
||||||
|
%doc doc/*.html doc/README* doc/dioxin.*
|
||||||
|
|
||||||
|
%files gui
|
||||||
|
%{_bindir}/obgui
|
||||||
|
%{_datadir}/applications/obgui.desktop
|
||||||
|
%{_datadir}/pixmaps/babel.png
|
||||||
|
%{_mandir}/man1/obgui.1*
|
||||||
|
|
||||||
|
%files libs
|
||||||
|
%license COPYING
|
||||||
|
%doc THANKS AUTHORS authors.txt README.md
|
||||||
|
%{_datadir}/%{name}/
|
||||||
|
%{_libdir}/%{name}3/
|
||||||
|
%{_libdir}/libopenbabel.so.7.0.0
|
||||||
|
%if 0%{?rhel}
|
||||||
|
%license inchi-license-lgpl-2.1.txt
|
||||||
|
%{_libdir}/libinchi.so.0.4.1
|
||||||
|
%{_libdir}/libinchi.so.0
|
||||||
|
%endif
|
||||||
|
|
||||||
%files -n perl-%{name}
|
%files -n perl-%{name}
|
||||||
%defattr(-,root,root,-)
|
|
||||||
%{perl_vendorarch}/Chemistry/OpenBabel.pm
|
%{perl_vendorarch}/Chemistry/OpenBabel.pm
|
||||||
%dir %{perl_vendorarch}/*/Chemistry/OpenBabel
|
%dir %{perl_vendorarch}/*/Chemistry/OpenBabel
|
||||||
%{perl_vendorarch}/*/Chemistry/OpenBabel/OpenBabel.so
|
%{perl_vendorarch}/*/Chemistry/OpenBabel/OpenBabel.so
|
||||||
|
|
||||||
%files -n python-%{name}
|
%files -n python3-%{name}
|
||||||
%defattr(-,root,root,-)
|
%{python3_sitearch}/openbabel/
|
||||||
%{python_sitearch}/_openbabel.so
|
|
||||||
%{python_sitearch}/openbabel.py*
|
|
||||||
%{python_sitearch}/pybel.py*
|
|
||||||
%{python_sitearch}/openbabel*.egg-info
|
|
||||||
|
|
||||||
%files -n ruby-%{name}
|
%files -n ruby-%{name}
|
||||||
%defattr(-, root, root, -)
|
%{ruby_vendorarchdir}/openbabel.so
|
||||||
%{ruby_sitearch}/openbabel.so
|
|
||||||
|
|
||||||
%changelog
|
%changelog
|
||||||
|
* Wed Feb 08 2023 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-18
|
||||||
|
- Fix config files (rhbz#2168290)
|
||||||
|
|
||||||
|
* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 3.1.1-17
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
|
||||||
|
|
||||||
|
* Wed Jan 04 2023 Mamoru TASAKA <mtasaka@fedoraproject.org> - 3.1.1-16
|
||||||
|
- Rebuild for https://fedoraproject.org/wiki/Changes/Ruby_3.2
|
||||||
|
|
||||||
|
* Thu Sep 29 2022 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-15
|
||||||
|
- Fix openbabel version in CMakeLists.txt
|
||||||
|
- Fix rhbz#2130870
|
||||||
|
|
||||||
|
* Tue Sep 27 2022 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-14
|
||||||
|
- Fix EPEL builds
|
||||||
|
|
||||||
|
* Tue Sep 27 2022 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-13
|
||||||
|
- New rebuild
|
||||||
|
|
||||||
|
* Sun Aug 07 2022 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-12
|
||||||
|
- Add profile file openbabel3.sh (rhbz#2112710)
|
||||||
|
|
||||||
|
* Thu Aug 04 2022 Scott Talbert <swt@techie.net> - 3.1.1-11
|
||||||
|
- Rebuild with wxWidgets 3.2
|
||||||
|
|
||||||
|
* Fri Jul 22 2022 Fedora Release Engineering <releng@fedoraproject.org> - 3.1.1-10
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
|
||||||
|
|
||||||
|
* Fri Jul 08 2022 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-9
|
||||||
|
- Patched for rhbz#2105259
|
||||||
|
|
||||||
|
* Mon Jun 13 2022 Python Maint <python-maint@redhat.com> - 3.1.1-8
|
||||||
|
- Rebuilt for Python 3.11
|
||||||
|
|
||||||
|
* Mon May 30 2022 Jitka Plesnikova <jplesnik@redhat.com> - 3.1.1-7
|
||||||
|
- Perl 5.36 rebuild
|
||||||
|
|
||||||
|
* Thu Jan 27 2022 Vít Ondruch <vondruch@redhat.com> - 3.1.1-6
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Changes/Ruby_3.1
|
||||||
|
|
||||||
|
* Thu Jan 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 3.1.1-5
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sun Dec 12 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-4
|
||||||
|
- Use bundled inchi on EPEL
|
||||||
|
|
||||||
|
* Sat Nov 06 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-3
|
||||||
|
- Fix CMake config file
|
||||||
|
|
||||||
|
* Wed Sep 22 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-2
|
||||||
|
- Fix patches order
|
||||||
|
|
||||||
|
- Release 3.1.1
|
||||||
|
|
||||||
|
* Thu Sep 02 2021 Antonio Trande <sagitter@fedoraproject.org> - 3.1.1-1
|
||||||
|
* Wed Sep 01 2021 Antonio Trande <sagitter@fedoraproject.org> - 2.4.1-39
|
||||||
|
- Install license file and some release documentation
|
||||||
|
|
||||||
|
* Mon Aug 30 2021 Antonio Trande <sagitter@fedoraproject.org> - 2.4.1-38
|
||||||
|
- Use CMake3 in EPEL7
|
||||||
|
|
||||||
|
* Thu Jul 22 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-37
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
|
||||||
|
|
||||||
|
* Fri Jun 04 2021 Python Maint <python-maint@redhat.com> - 2.4.1-36
|
||||||
|
- Rebuilt for Python 3.10
|
||||||
|
|
||||||
|
* Fri May 21 2021 Jitka Plesnikova <jplesnik@redhat.com> - 2.4.1-35
|
||||||
|
- Perl 5.34 rebuild
|
||||||
|
|
||||||
|
* Tue Jan 26 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-34
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
|
||||||
|
|
||||||
|
* Wed Jan 06 2021 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.4.1-33
|
||||||
|
- F-34: rebuild against ruby 3.0
|
||||||
|
|
||||||
|
* Thu Jul 30 2020 Rex Dieter <rdieter@fedoraproject.org> - 2.4.1-32
|
||||||
|
- adjust for new %%cmake macros (#1859850)
|
||||||
|
|
||||||
|
* Tue Jul 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-31
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
|
||||||
|
|
||||||
|
* Mon Jun 22 2020 Jitka Plesnikova <jplesnik@redhat.com> - 2.4.1-30
|
||||||
|
- Perl 5.32 rebuild
|
||||||
|
|
||||||
|
* Tue May 26 2020 Miro Hrončok <mhroncok@redhat.com> - 2.4.1-29
|
||||||
|
- Rebuilt for Python 3.9
|
||||||
|
|
||||||
|
* Wed Jan 29 2020 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-28
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sun Jan 19 2020 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.4.1-27
|
||||||
|
- F-32: rebuild against ruby27
|
||||||
|
|
||||||
|
* Thu Oct 03 2019 Miro Hrončok <mhroncok@redhat.com> - 2.4.1-26
|
||||||
|
- Rebuilt for Python 3.8.0rc1 (#1748018)
|
||||||
|
|
||||||
|
* Mon Aug 19 2019 Miro Hrončok <mhroncok@redhat.com> - 2.4.1-25
|
||||||
|
- Rebuilt for Python 3.8
|
||||||
|
|
||||||
|
* Thu Jul 25 2019 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-24
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
|
||||||
|
|
||||||
|
* Tue Jun 18 2019 Petr Pisar <ppisar@redhat.com> - 2.4.1-23
|
||||||
|
- Obsolete by name only (bug #1685183)
|
||||||
|
|
||||||
|
* Thu May 30 2019 Jitka Plesnikova <jplesnik@redhat.com> - 2.4.1-22
|
||||||
|
- Perl 5.30 rebuild
|
||||||
|
|
||||||
|
* Fri Mar 01 2019 Dominik Mierzejewski <rpm@greysector.net> - 2.4.1-21
|
||||||
|
- drop python2 subpackage (#1648558)
|
||||||
|
- fix running the testsuite with python3
|
||||||
|
- fix line endings for some source files
|
||||||
|
|
||||||
|
* Fri Feb 01 2019 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-20
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
|
||||||
|
|
||||||
|
* Mon Jan 28 2019 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.4.1-19
|
||||||
|
- F-30: rebuild again against ruby26
|
||||||
|
|
||||||
|
* Sun Jan 27 2019 Dominik Mierzejewski <rpm@greysector.net> - 2.4.1-18
|
||||||
|
- Fix path to libdir in .pc (#1669664)
|
||||||
|
- Use https for URL:
|
||||||
|
- Exclude obgui from the main openbabel package
|
||||||
|
- Disable failing test on s390x/F29+
|
||||||
|
|
||||||
|
* Mon Jan 21 2019 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.4.1-17
|
||||||
|
- F-30: rebuild against ruby26
|
||||||
|
|
||||||
|
* Wed Nov 07 2018 Scott Talbert <swt@techie.net> - 2.4.1-16
|
||||||
|
- Rebuild with wxWidgets 3.0
|
||||||
|
- Exclude obgui from the main openbabel package
|
||||||
|
|
||||||
|
* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-15
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
|
||||||
|
|
||||||
|
* Tue Jul 03 2018 Petr Pisar <ppisar@redhat.com> - 2.4.1-14
|
||||||
|
- Perl 5.28 rebuild
|
||||||
|
|
||||||
|
* Wed Jun 27 2018 Jitka Plesnikova <jplesnik@redhat.com> - 2.4.1-13
|
||||||
|
- Perl 5.28 rebuild
|
||||||
|
|
||||||
|
* Tue Jun 19 2018 Miro Hrončok <mhroncok@redhat.com> - 2.4.1-12
|
||||||
|
- Rebuilt for Python 3.7
|
||||||
|
|
||||||
|
* Thu Feb 08 2018 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-11
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sat Jan 20 2018 Björn Esser <besser82@fedoraproject.org> - 2.4.1-10
|
||||||
|
- Rebuilt for switch to libxcrypt
|
||||||
|
|
||||||
|
* Fri Jan 05 2018 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.4.1-9
|
||||||
|
- F-28: rebuild for ruby25
|
||||||
|
|
||||||
|
* Thu Aug 03 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-8
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
|
||||||
|
|
||||||
|
* Thu Jul 27 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-7
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sun Jun 04 2017 Jitka Plesnikova <jplesnik@redhat.com> - 2.4.1-6
|
||||||
|
- Perl 5.26 rebuild
|
||||||
|
|
||||||
|
* Sat Feb 11 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.4.1-5
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild
|
||||||
|
|
||||||
|
* Thu Jan 12 2017 Vít Ondruch <vondruch@redhat.com> - 2.4.1-4
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Changes/Ruby_2.4
|
||||||
|
|
||||||
|
* Wed Dec 28 2016 Rich Mattes <richmattes@gmail.com> - 2.4.1-3
|
||||||
|
- Rebuild for eigen3-3.3.1
|
||||||
|
|
||||||
|
* Mon Dec 19 2016 Miro Hrončok <mhroncok@redhat.com> - 2.4.1-2
|
||||||
|
- Rebuild for Python 3.6
|
||||||
|
|
||||||
|
* Tue Oct 11 2016 Dominik Mierzejewski <rpm@greysector.net> - 2.4.1-1
|
||||||
|
- update to 2.4.1
|
||||||
|
|
||||||
|
* Tue Jul 19 2016 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.90-0.11.20160216git3a63a98
|
||||||
|
- https://fedoraproject.org/wiki/Changes/Automatic_Provides_for_Python_RPM_Packages
|
||||||
|
|
||||||
|
* Sat May 14 2016 Jitka Plesnikova <jplesnik@redhat.com> - 2.3.90-0.10.20160216git3a63a98
|
||||||
|
- Perl 5.24 rebuild
|
||||||
|
|
||||||
|
* Thu Feb 18 2016 Dominik Mierzejewski <rpm@greysector.net> - 2.3.90-0.9.20160216git3a63a984
|
||||||
|
- drop redundant BuildRoot and defattr
|
||||||
|
- fix macro usage
|
||||||
|
- update to current Git master HEAD
|
||||||
|
- fix narrowing conversion compilation error
|
||||||
|
- add python3 subpackage (#1285258)
|
||||||
|
|
||||||
|
* Thu Feb 04 2016 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.90-0.8.20150402gita345105
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
|
||||||
|
|
||||||
|
* Tue Jan 12 2016 Vít Ondruch <vondruch@redhat.com> - 2.3.90-0.7.20150402gita345105
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Changes/Ruby_2.3
|
||||||
|
|
||||||
|
* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.90-0.6.20150402gita345105
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
|
||||||
|
|
||||||
|
* Wed Jun 03 2015 Jitka Plesnikova <jplesnik@redhat.com> - 2.3.90-0.5.20150402gita345105
|
||||||
|
- Perl 5.22 rebuild
|
||||||
|
|
||||||
|
* Thu Apr 16 2015 Dominik Mierzejewski <rpm@greysector.net> - 2.3.90-0.4.20150402gita345105
|
||||||
|
- updated to current Git master HEAD
|
||||||
|
- dropped obsolete patches
|
||||||
|
|
||||||
|
* Wed Mar 25 2015 Rex Dieter <rdieter@fedoraproject.org> 2.3.90-0.3.20150204git
|
||||||
|
- rebuild (gcc5)
|
||||||
|
|
||||||
|
* Thu Feb 12 2015 Dominik Mierzejewski <rpm@greysector.net> 2.3.90-0.2.20150204git75414ad
|
||||||
|
- restore disttag, which got accidentally removed during last rebase
|
||||||
|
|
||||||
|
* Sat Feb 07 2015 Dominik Mierzejewski <rpm@greysector.net> 2.3.90-0.1.20150204git75414ad
|
||||||
|
- update to current Git master HEAD
|
||||||
|
- drop obsolete patches
|
||||||
|
- rebase remaining patches
|
||||||
|
- drop zlib-devel from BR (required by libxml2-devel)
|
||||||
|
- add gcc-c++ to BR
|
||||||
|
- fix building bindings with swig-3.x
|
||||||
|
- drop old Obsoletes: and Provides:
|
||||||
|
- rm the built ruby bindings for testsuite to succeed (bug #1191173)
|
||||||
|
|
||||||
|
* Tue Jan 27 2015 Marcin Juszkiewicz <mjuszkiewicz@redhat.com> - 2.3.2-11
|
||||||
|
- Unify patches which disable tests on ppc64, s390(x), arm and enable
|
||||||
|
result also for aarch64. rhbugs: #1108103 #1094491 #1094513
|
||||||
|
|
||||||
|
* Fri Jan 16 2015 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.2-10
|
||||||
|
- Rebuild for https://fedoraproject.org/wiki/Changes/Ruby_2.2
|
||||||
|
- Remove deprecated Config:: usage
|
||||||
|
|
||||||
|
* Thu Nov 13 2014 Dan Horák <dan[at]danny.cz> - 2.3.2-9
|
||||||
|
- disable some tests also on s390(x)
|
||||||
|
|
||||||
|
* Wed Oct 15 2014 Karsten Hopp <karsten@redhat.com> 2.3.2-8
|
||||||
|
- disable some tests on ppc64 to unblock other builds (#1108103)
|
||||||
|
|
||||||
|
* Wed Aug 27 2014 Jitka Plesnikova <jplesnik@redhat.com> - 2.3.2-7
|
||||||
|
- Perl 5.20 rebuild
|
||||||
|
|
||||||
|
* Sun Aug 17 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.2-6
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.2-5
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sun Apr 27 2014 Dominik Mierzejewski <rpm@greysector.net> 2.3.2-4
|
||||||
|
- fix and enable testsuite
|
||||||
|
- drop ancient Obsoletes: (rhbz#1002135)
|
||||||
|
- drop ruby < 2.0 conditional Requires:
|
||||||
|
- temporarily disable two tests failing on ARM (rhbz#1094491)
|
||||||
|
|
||||||
|
* Fri Apr 25 2014 Vít Ondruch <vondruch@redhat.com> - 2.3.2-3
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Changes/Ruby_2.1
|
||||||
|
|
||||||
|
* Sat Aug 03 2013 Petr Pisar <ppisar@redhat.com> - 2.3.2-2
|
||||||
|
- Perl 5.18 rebuild
|
||||||
|
|
||||||
|
* Thu Jul 18 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.3.2-1
|
||||||
|
- Turned off versioned formats.
|
||||||
|
- Filter out private provides.
|
||||||
|
- Update to 2.3.2.
|
||||||
|
|
||||||
|
* Wed Jul 17 2013 Petr Pisar <ppisar@redhat.com> - 2.3.1-9
|
||||||
|
- Perl 5.18 rebuild
|
||||||
|
|
||||||
|
* Fri Mar 22 2013 Vít Ondruch <vondruch@redhat.com> - 2.3.1-8
|
||||||
|
- Rebuild for https://fedoraproject.org/wiki/Features/Ruby_2.0.0
|
||||||
|
|
||||||
|
* Thu Feb 14 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-7
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
|
||||||
|
|
||||||
|
* Fri Jul 20 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-6
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
|
||||||
|
|
||||||
|
* Fri Jun 08 2012 Petr Pisar <ppisar@redhat.com> - 2.3.1-5
|
||||||
|
- Perl 5.16 rebuild
|
||||||
|
|
||||||
|
* Fri Apr 6 2012 Mamoru Tasaka <mtasaka@fedoraproject.org> - 2.3.1-4
|
||||||
|
- Fix several issues related to ruby modules
|
||||||
|
- Fix build with gcc47 (on Linux)
|
||||||
|
- Fix SWIG_init even when not using swig (#772149)
|
||||||
|
- Use vendorarchdir instead of sitearch on F-17+
|
||||||
|
- Fix ruby(abi) requirement
|
||||||
|
|
||||||
|
* Tue Feb 28 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-3
|
||||||
|
- Rebuilt for c++ ABI breakage
|
||||||
|
|
||||||
|
* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-2
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
|
||||||
|
|
||||||
|
* Fri Oct 21 2011 Dominik Mierzejewski <rpm@greysector.net> 2.3.1-1
|
||||||
|
- update to 2.3.1
|
||||||
|
- drop obsolete patches (merged upstream)
|
||||||
|
- add desktop file for the GUI
|
||||||
|
|
||||||
|
* Mon Jun 20 2011 Marcela Mašláňová <mmaslano@redhat.com> - 2.3.0-5
|
||||||
|
- Perl mass rebuild
|
||||||
|
|
||||||
|
* Thu Jun 09 2011 Marcela Mašláňová <mmaslano@redhat.com> - 2.3.0-4
|
||||||
|
- Perl 5.14 mass rebuild
|
||||||
|
|
||||||
|
* Tue Mar 22 2011 Kevin Kofler <Kevin@tigcc.ticalc.org> 2.3.0-3
|
||||||
|
- fix plugin directory location (#680292, patch by lg)
|
||||||
|
- show forcefields list in obenergy output (#680292, patch by lg)
|
||||||
|
|
||||||
|
* Tue Feb 08 2011 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.0-2
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
|
||||||
|
|
||||||
|
* Sun Nov 21 2010 Dominik Mierzejewski <rpm@greysector.net> 2.3.0-1
|
||||||
|
- build system switched to cmake
|
||||||
|
- enabled GUI
|
||||||
|
- enabled Eigen2
|
||||||
|
- updated to 2.3.0 final
|
||||||
|
- patched to fix various build issues
|
||||||
|
- split libs and GUI into separate subpackages
|
||||||
|
- fixed rpmlint warnings about strange file permissions
|
||||||
|
|
||||||
|
* Wed Jul 21 2010 David Malcolm <dmalcolm@redhat.com> - 2.2.3-4
|
||||||
|
- Rebuilt for https://fedoraproject.org/wiki/Features/Python_2.7/MassRebuild
|
||||||
|
|
||||||
|
* Wed Jul 07 2010 Dominik Mierzejewski <rpm@greysector.net> 2.2.3-3
|
||||||
|
- rebuild against inchi 1.0.3
|
||||||
|
|
||||||
|
* Thu Apr 29 2010 Marcela Maslanova <mmaslano@redhat.com> - 2.2.3-2
|
||||||
|
- Mass rebuild with perl-5.12.0
|
||||||
|
|
||||||
* Wed Aug 26 2009 Dominik Mierzejewski <rpm@greysector.net> 2.2.3-1
|
* Wed Aug 26 2009 Dominik Mierzejewski <rpm@greysector.net> 2.2.3-1
|
||||||
- updated to 2.2.3
|
- updated to 2.2.3
|
||||||
- dropped obsolete patch
|
- dropped obsolete patch
|
||||||
|
Loading…
Reference in New Issue
Block a user