Hi, Just to check, what happens if you type:
$ relax -s Structure.test_load_internal_results Does the test suite run, and is the result ok? Cheers, Edward On 9 June 2011 13:37, Edward d'Auvergne <[email protected]> wrote: > Hi, > > This will require a bit of debugging. Would you be able to attach the > XYZ file to the task (https://gna.org/task/?7404), say where I should > add it to relax, and include the output of: > > $ svn diff > patch > > This patch will allow me to see your changes, and I should be able to > help debug. > > Cheers, > > Edward > > > On 9 June 2011 13:24, Han Sun <[email protected]> wrote: >> Hi Eddy, >> >> I am following your instruction below. I failed in the point with $ relax -s >> Structure.test_[han]. I generated a function called >> test_read_xyz_internal1() and I have just modified the file name and the >> directory path. But then if I run the command $ relax -s >> Structure.test_test_read_xyz_internal1, it shows the error message 'the >> script file does not exist'. >> >> Han >> >> On Jun 6, 2011, at 10:21 AM, Edward d'Auvergne wrote: >> >>> Hi Han, >>> >>> I have now created a task for adding the XYZ structure file reading >>> support to relax (https://gna.org/task/index.php?7404). To start to >>> implement this, I would suggest the following small steps: >>> >>> - First you already have a Gna! account (https://gna.org/users/han87), >>> so creating this can be skipped. >>> >>> - Check out a fresh copy of the xyz branch of relax "svn co >>> http://svn.gna.org/svn/relax/branches/xyz";, or update an already >>> checked out copy "svn up". >>> >>> - Find an XYZ file of a small organic molecule and attach it to the >>> task. This is for the system test, to check that the data is >>> correctly read. It should be relatively small so that the system test >>> is quick, but complex enough to be a good test. Also tell me which >>> directory it should be located in, and if I need to create directories >>> in 'test_suite/shared_data' for it. >>> >>> - Create the system test by duplicating the code of >>> 'test_read_pdb_internal1()' in the file >>> 'test_suite/system_tests/structure.py'. Remember to keep the methods >>> alphabetically ordered. Modify the code for the organic molecule. >>> >>> - Then run the test with: >>> $ relax -s Structure.test_[han] >>> replacing [han] with the name of the test. >>> >>> - Once the test is running (but it should be failing), then type: >>> $ svn diff > diff >>> and attach the diff file to the task. >>> >>> This would be a good start, and is how one should code. Once the >>> system test passes, we will know that the XYZ reading is complete. If >>> you have any questions, please don't hesitate to ask. >>> >>> Cheers, >>> >>> Edward >> >> > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
