Hi Michal, regarding test 13, would you mind trying to change line 1400 in /home/m212767/RDKit/Code/ForceField/UFF/testUFFForceField.cpp from
TEST_ASSERT((int)MolTransforms::getDihedralDeg(mol->getConformer(), 1, 3, 6, 8) == -10); to std::cout << (int)MolTransforms::getDihedralDeg(mol->getConformer(), 1, 3, 6, 8) << std::endl; and tell me what the return value of MolTransforms::getDihedralDeg(mol->getConformer(), 1, 3, 6, 8) actually is? It might just be a periodicity problem. Thanks for your collaboration, kind regards Paolo On 17/03/2015 14:48, Michal Krompiec wrote: > Hello, > I'm trying to build RDKit on Cygwin, on Windows 7 32-bit (current > GitHub version). > So far, everything looked fine, but some tests failed: > > The following tests FAILED: > 13 - testUFFForceField (OTHER_FAULT) > 66 - testFMCS (SEGFAULT) > 79 - pythonTestDbCLI (Failed) - that's not a problem, as the > db is not set up (yet) > > I repeated using --output-on-failure, and that's what I got: > > testUFFForceField: > Test Assert > Expression Failed: > Violation occurred on line 1400 in file > /home/m212767/RDKit/Code/ForceField/UFF/testUFFForceField.cpp > Failed Expression: > (int)MolTransforms::getDihedralDeg(mol->getConformer(), 1, 3, 6, 8) == > -10 > > 66/85 Test #66: testFMCS .........................***Exception: > SegFault 0.28 sec > [14:16:12] ******************************************************* > [14:16:12] FMCS Unit Test > [14:16:12] ------------------------------------- > [14:16:12] FMCS test1Basics() > > System reboot and /bin/rebaseall did not help. > > Moreover, tests for the cartridge also failed: > > $ make && make install && make installcheck > make: Nothing to be done for 'all'. > /usr/bin/mkdir -p '/usr/lib/postgresql' > /usr/bin/mkdir -p '/usr/share/postgresql/extension' > /usr/bin/mkdir -p '/usr/share/postgresql/extension' > /usr/bin/install -c -m 755 rdkit.dll '/usr/lib/postgresql/rdkit.dll' > /usr/bin/install -c -m 644 rdkit.control '/usr/share/postgresql/extension/' > /usr/bin/install -c -m 644 rdkit--3.4.sql '/usr/share/postgresql/extension/' > /usr/lib/postgresql/pgxs/src/makefiles/../../src/test/regress/pg_regress > --inputdir=./ --psqldir='/usr/bin' --dbname=contrib_regression > rdkit-91 props btree molgist bfpgist-91 sfpgist slfpgist fps reaction > (using postmaster on Unix socket, default port) > ============== dropping database "contrib_regression" ============== > NOTICE: database "contrib_regression" does not exist, skipping > DROP DATABASE > ============== creating database "contrib_regression" ============== > CREATE DATABASE > ALTER DATABASE > ============== running regression test queries ============== > test rdkit-91 ... LOG: server process (PID 9076) was > terminated by signal 11: Segmentation fault > DETAIL: Failed process was running: CREATE EXTENSION rdkit; > > Has anybody else encountered such problems? Any idea what to do? > > Thanks, > Michal > > ------------------------------------------------------------------------------ > Dive into the World of Parallel Programming The Go Parallel Website, sponsored > by Intel and developed in partnership with Slashdot Media, is your hub for all > things parallel software development, from weekly thought leadership blogs to > news, videos, case studies, tutorials and more. Take a look and join the > conversation now. http://goparallel.sourceforge.net/ > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
