Martin Pluskal
b71a8dcf47
- Update to version 3.1.1:
* Fixes for packaging.
* No features or significant bug fixes were involved.
- Changes from version 3.1.0:
* This version represents additional API and is
backwards-compatible with the 3.0 release.
* For a full list of changes, see:
https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob310.html
- Changes from version 3.0.0:
* This release represents a major update and is strongly
recommended for all users.
* It also removes deprecated components and breaks the API in a
few places. For information on migrating from the previous
version, please see:
https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0
* A sample of major new features:
+ Code for handling implicit hydrogens and kekulization has
been entirely replaced. As well as being accurate, the new
approach is much faster.
+ Speed of reading and writing SMILES has been improved by
more than 50-fold.
+ Removal of the old 'babel' binary in favor of the newer
'obabel' command-line tool.
+ New improved fragment-based 3D coordinate generation code.
+ New API for handling reactions stored as molecules (e.g.
Reaction InChI, etc.).
+ New API for copying part of an OBMol as a substructure.
+ Support for Maestro file format.
* For a full list of changes, see:
https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob300.html
- Remove upstreamed patches:
* fix_narrowing.patch
* fix_yasara.patch
- Add patches:
* openbabel-3.1.1-test-python3-escape-chars.patch: Fix python
test failure (gh#openbabel/openbabel#2217).
* openbabel-3.1.1-test-python3-imports.patch: Fix ImportError in
python tests (gh#openbabel/openbabel!2378).
* openbabel-3.1.1-version-number.patch: Fix version number.
* openbabel-3.1.1-gcc-12.patch: Fix build with GCC 12
(gh#openbabel/openbabel!2493).
* openbabel-3.1.1-wx-stl-compat.patch: Fix GUI build against
wxWidgets compiled with STL (gh#openbabel/openbabel!2527).
- Build against system's inchi library instead of the bundled one.
- Add maeparser-devel as build dependency: Needed for Maestro
support.
- Update subpackages:
* Compile and package GUI.
* Move plugins from CLI package (i.e. main package) to library
package: They should be available to other library clients
without requiring the CLI tools.
* Move data files from CLI package to library package: Some are
required by the library, some are required by its plugins,
let's move everything to library package for now.
- Drop __DATE__ and __TIME__ tweaks for reproducibility: These GCC
macros now use SOURCE_DATE_EPOCH.
- Enable tests.
OBS-URL: https://build.opensuse.org/request/show/998728
OBS-URL: https://build.opensuse.org/package/show/science/openbabel?expand=0&rev=16
45 lines
1.8 KiB
Diff
45 lines
1.8 KiB
Diff
From 4ba2fec17b786afebadfae800a015704ad533843 Mon Sep 17 00:00:00 2001
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From: dkoes <dkoes@pitt.edu>
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Date: Mon, 7 Jun 2021 11:04:25 -0400
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Subject: [PATCH] Resolve ImportError with make test
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This change will build _openbabel.so in scripts/python/openbabel instead
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of the default build/lib. This is necessary because openbabel.py tries
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to import _openbabel like this:
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if __package__ or "." in __name__:
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from . import _openbabel
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else:
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import _openbabel
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This results in a circular import error when running make test (the
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first branch of the if is triggered). This code appears to be generated by
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SWIG with no obvious way to change it to catch the ImportError and call
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import _openbabel instead. Note the PYTHONPATH is set to include
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build/lib, but it doesn't matter because SWIG is forcing the import to
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happen in scripts/python/openbabel.
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I'm not sure why this hasn't been a problem in the past, perhaps there's
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been a change in SWIG. This is with SWIG 4.0.1 and cmake 3.18.6.
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I think the best solution is to move all the files that are being built
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in /scripts to the build directory rather than polluting the src tree
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with them, but this would require changing all the bindings and I'm not
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up for building and testing every binding.
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---
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scripts/CMakeLists.txt | 1 +
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1 file changed, 1 insertion(+)
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diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt
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index b715a546dd..56821641fe 100644
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--- a/scripts/CMakeLists.txt
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+++ b/scripts/CMakeLists.txt
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@@ -106,6 +106,7 @@ if (DO_PYTHON_BINDINGS)
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set_target_properties(bindings_python PROPERTIES
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OUTPUT_NAME _openbabel
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PREFIX ""
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+ LIBRARY_OUTPUT_DIRECTORY "${openbabel_SOURCE_DIR}/scripts/python/openbabel/"
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SUFFIX .so )
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execute_process(
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COMMAND
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