[Rdkit-discuss] Avalon test failing(?)
Hi Greg, I wondered if you (or anyone else) have been seeing any issues with win64 build of the RDKit - with Avalon toolkit support - recently? Yesterday I updated my local SVN copy of RDKit (to rev4274) and rebuilt. Everything seemed to go ok, but the testAvalonLib1 test is now failing (the pyAvalonTools test passes) - see below. I can see that test1.cpp has changed recently, but my AvalonTools source hasn't... Has a problem been introduced into the test? Kind regards James C:\RDKit\buildctest -R testAvalon -V UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl Test project C:/RDKit/build Constructing a list of tests Done constructing a list of tests Checking test dependency graph... Checking test dependency graph end test 2 Start 2: testAvalonLib1 2: Test command: C:\RDKit\build\External\AvalonTools\Release\testAvalonLib1.exe 2: Test timeout computed to be: 9.99988e+006 2: [12:31:18] testing canonical smiles generation 2: [12:31:18] done 2: [12:31:18] testing coordinate generation 2: [12:31:18] done 2: [12:31:18] testing fingerprint generation 2: [12:31:18] c1n1 18 2: returning 2: [12:31:18] c1n1 6 2: [12:31:18] c1nnccc1 28 2: [12:31:18] c1ncncc1 25 2: [12:31:18] c1cccnc1 18 2: [12:31:18] c1c1 6 2: [12:31:18] c1cccnc1 19 2: [12:31:18] c1cocc1 48 2: [12:31:18] 2: 2: 2: Test Assert 2: Expression Failed: 2: Violation occurred on line 146 in file ..\..\..\External\AvalonTools\test1.cpp 2: Failed Expression: bv.getNumOnBits()==53 2: 2: 1/1 Test #2: testAvalonLib1 ...***Failed2.87 sec 0% tests passed, 1 tests failed out of 1 Total Test time (real) = 2.98 sec The following tests FAILED: 2 - testAvalonLib1 (Failed) Errors while running CTest __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __-- Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=164703151iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Avalon test failing(?)
Hi James, The new version of the test code is targeting the 1.2 avalon toolkit version. Here's the commit that did that. https://github.com/rdkit/rdkit/commit/42dab414ee6fbe5489078e5e52046608bbf785cb As an FYI, to make these tests pass on windows, you need to edit the code to fix a bug: you need to comment out line 1446 of reaccsio.c: //MyFree((char *)tempdir); -greg On Wed, Dec 10, 2014 at 1:44 PM, James Davidson j.david...@vernalis.com wrote: Hi Greg, I wondered if you (or anyone else) have been seeing any issues with win64 build of the RDKit – with Avalon toolkit support – recently? Yesterday I updated my local SVN copy of RDKit (to rev4274) and rebuilt. Everything seemed to go ok, but the testAvalonLib1 test is now failing (the pyAvalonTools test passes) – see below. I can see that test1.cpp has changed recently, but my AvalonTools source hasn’t… Has a problem been introduced into the test? Kind regards James C:\RDKit\buildctest -R testAvalon -V UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl Test project C:/RDKit/build Constructing a list of tests Done constructing a list of tests Checking test dependency graph... Checking test dependency graph end test 2 Start 2: testAvalonLib1 2: Test command: C:\RDKit\build\External\AvalonTools\Release\testAvalonLib1.exe 2: Test timeout computed to be: 9.99988e+006 2: [12:31:18] testing canonical smiles generation 2: [12:31:18] done 2: [12:31:18] testing coordinate generation 2: [12:31:18] done 2: [12:31:18] testing fingerprint generation 2: [12:31:18] c1n1 18 2: returning 2: [12:31:18] c1n1 6 2: [12:31:18] c1nnccc1 28 2: [12:31:18] c1ncncc1 25 2: [12:31:18] c1cccnc1 18 2: [12:31:18] c1c1 6 2: [12:31:18] c1cccnc1 19 2: [12:31:18] c1cocc1 48 2: [12:31:18] 2: 2: 2: Test Assert 2: Expression Failed: 2: Violation occurred on line 146 in file ..\..\..\External\AvalonTools\test1.cpp 2: Failed Expression: bv.getNumOnBits()==53 2: 2: 1/1 Test #2: testAvalonLib1 ...***Failed2.87 sec 0% tests passed, 1 tests failed out of 1 Total Test time (real) = 2.98 sec The following tests FAILED: 2 - testAvalonLib1 (Failed) Errors while running CTest __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __ -- Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=164703151iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Avalon test failing(?)
Hi Greg, The new version of the test code is targeting the 1.2 avalon toolkit version. Here's the commit that did that. https://github.com/rdkit/rdkit/commit/42dab414ee6fbe5489078e5e52046608bbf785cb As an FYI, to make these tests pass on windows, you need to edit the code to fix a bug: you need to comment out line 1446 of reaccsio.c: //MyFree((char *)tempdir); Following your advice, I downloaded the 1.2 source from Sourceforge (http://sourceforge.net/projects/avalontoolkit/files/AvalonToolkit_1.2/); commented-out the line in reaccsio.c; and then reconfigured in cmake and rebuilt in VS. The tests pass now - thanks! Kind regards James __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __-- Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=164703151iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
