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64 Commits

Author SHA1 Message Date
Paolo Tosco
b7ca51d98c - modified BFGSOpt.h to remove a while(1) {} loop which might result 
into an infinite loop in linearSearch() with poor initial geometries
- added a relevant unit test in Code/ForceField/Wrap/testConstraints.py
 2015-04-20 23:46:23 +01:00
Paolo Tosco
7fe0024c48 - removed the possibility of an indefinite loop in linearSearch(); now an 
exception is thrown in such cases
- added a relevant unit test in testConstraints.py
 2015-04-20 23:31:55 +01:00
Greg Landrum
f33f5bf92d changes to better support numpy 1.9; 
from Peter Gedeck
 2015-01-06 08:24:11 +01:00
Riccardo Vianello
fb5c53b45f remove dependency from numpy's oldnumeric 2014-09-15 23:29:42 +02:00
Greg Landrum
d16438e009 Merge remote-tracking branch 'origin/master' into python3-support 2014-07-13 05:38:52 +02:00
Greg Landrum
9bf13137cf add explicit import of <algorithm> to resolve build problem on VS2013 2014-06-28 15:11:14 +02:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
f5cf3322fe code cleanup: removing compiler warnings 2014-05-08 06:06:07 +02:00
Greg Landrum
9f4471f872 more on #204 
A few other cleanups
 2014-02-06 06:43:28 +01:00
Greg Landrum
6736192f7e a couple of small vector modifications 2013-10-08 13:38:47 +02:00
ptosco
ec8eb5a1bf - Changed all occurrences of RDKit::PI into M_PI 
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
  with respect to usage of pow(x, 2) vs x*x in
  Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
  replaced with portable "cmake -E tar xzf" command
  in Code/ForceField/MMFF/CMakeLists.txt
 2013-09-20 17:45:41 +02:00
Sereina Riniker
e535e97d06 c++ implementation of USR descriptor added 2013-08-20 17:33:28 +02:00
Greg Landrum
a3242e5c24 get the code building with boost 1.53: remove bogus initializer for a boost::shared_array 2013-02-06 04:25:54 +00:00
Greg Landrum
c48045c909 efficiency 2013-01-11 04:01:21 +00:00
Greg Landrum
80667746d3 suggestion from David Cosgrove to remove some compiler warnings 2012-08-14 03:40:58 +00:00
Greg Landrum
d00ee0825d another update 2012-02-25 16:27:54 +00:00
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
cb6cdb99b3 merge in a set of changes from Riccardo V. to install .h files as well; 
this needs more testing.
 2010-09-04 14:07:22 +00:00
Greg Landrum
ec192d981e changes to robustify (and somewhat speed up) the optimizer. These will change results 2010-02-28 13:11:34 +00:00
Greg Landrum
9727cffa61 make python wrappers and tests optional 2010-01-22 11:22:58 +00:00
Greg Landrum
c346a41951 get the tests working on windows. 2010-01-19 06:34:58 +00:00
Greg Landrum
e1a55230d9 remove lapack stuff from cmake build system 2009-11-01 11:01:24 +00:00
Greg Landrum
7f0c2c05fc remove lapack from the jamfiles 2009-10-31 06:09:20 +00:00
Greg Landrum
53485592ca builds on windows with visual studio; need to pass back to linux now 2009-10-01 13:35:48 +00:00
Greg Landrum
6caabd787e move these changes over to the windows side and try again there 2009-10-01 08:24:43 +00:00
Greg Landrum
1ec5a0a039 builds on darwin; all tests except testGrid pass 2009-09-28 14:07:28 +00:00
Greg Landrum
76297b0fff builds and passes tests on linux 2009-09-28 11:02:18 +00:00
Greg Landrum
f0b288cfed big changes again (repeat the 979, 980 disaster on the correct branch) 2009-02-04 20:13:44 +00:00
Greg Landrum
8bf7a4c187 now all tests pass here as well 2009-02-03 05:26:10 +00:00
Greg Landrum
8f5f6184fb merge revs 877:893 from mingw branch back onto trunk. This builds and passes tests on mingw 2008-11-24 16:43:37 +00:00
Greg Landrum
8b321cc5b4 fix 2318431: deprecation warnings from numpy 2008-11-21 05:55:08 +00:00
Greg Landrum
2580fbaaa2 this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out 2008-11-15 17:14:13 +00:00
Greg Landrum
21bb475b61 further jamfile mods for macosx 2008-10-19 05:36:09 +00:00
Greg Landrum
4d2132c120 merge in changes from uBLAS_8July2008 branch revs 747:760 
This switches the rdkit default from using lapack++ to using boost.bindings
 2008-09-27 06:59:17 +00:00
Greg Landrum
89a34d1a39 get this building on Darwin; NOTE: this may not work on win or linux yet 2008-09-03 19:24:35 +00:00
Greg Landrum
a8ea9cba40 Clean up includes so that this might build with the gcc 4.3 series. 
This still needs to be tested on win.
 2008-08-05 19:48:21 +00:00
Greg Landrum
a3e6cb057e this is a mass of cleanup stuff; mostly line endings 2008-07-07 13:21:24 +00:00
Greg Landrum
ac5a7d72c7 these are no longer needed 2008-07-07 06:36:34 +00:00
Greg Landrum
d7af676674 forgot to check this in so that the win build works correctly 2008-07-07 05:07:32 +00:00
Greg Landrum
c9eb4e91e1 merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008 
This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
 2008-07-05 07:42:38 +00:00
Greg Landrum
0ec164641a make the eigenvectors optional 2008-06-26 05:49:35 +00:00
Greg Landrum
59929b1993 minor cleanup 2008-05-18 07:29:50 +00:00
Greg Landrum
1810d4ba18 remove some old references to lapack++; cleanup the subgraph utils code a bit 2008-04-24 07:17:44 +00:00
Greg Landrum
8424d36830 get things building on windows. 2008-04-08 18:24:56 +00:00
Greg Landrum
d3aea154ef switch everything over to dynamic linking in order to try and solve 
the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
 2008-04-08 10:24:57 +00:00
Greg Landrum
5bb77b1b45 dos2unix 2008-02-22 17:56:40 +00:00
Greg Landrum
cf53bec351 fix sf.net issue 1899787: core leak in getAlignmentTransform 2008-02-22 17:56:21 +00:00
Greg Landrum
26a4124ad9 remove files for old build system 2008-02-20 17:06:59 +00:00
Greg Landrum
056014ef91 get this back to compiling under vc7.1 2008-02-14 20:37:03 +00:00