Hi, I am trying to update GSAS-II but the program cannot connect with the server. Is there any problem in the server or it is my problem? Bests Davide
-----Original Message----- From: gsas-ii-boun...@aps.anl.gov [mailto:gsas-ii-boun...@aps.anl.gov] On Behalf Of Mark Wolf Sent: Sunday, September 20, 2015 8:14 PM To: gsas-ii@mailman.aps.anl.gov Subject: [GSAS-II] unit test for GSASIIspc.MoveToUnitCell() function Your website encourages user contributions so hopefully I'm sending this to the right place. I was poking at your unit tests the other day and one of them failed, namely those for the GSASIIspc.MoveToUnitCell function when passing a regular python list instead of a numpy array: Traceback (most recent call last): File "unit_tests.py", line 35, in <module> test_GSASIIspc() File "unit_tests.py", line 25, in test_GSASIIspc test() File "/home/mwolf/src/pyGSAS/GSASIIspc.py", line 3079, in test0 assert (MoveToUnitCell([1,2,3])[0] == [0,0,0]).all, msg File "/home/mwolf/src/pyGSAS/GSASIIspc.py", line 1065, in MoveToUnitCell XYZ = (xyz+10.)%1. TypeError: can only concatenate list (not "float") to list I fixed it with some exception handling using list comprehension as a fallback if numpy arithmetic fails. Diff can be found at https://gist.github.com/m3wolf/b13423db18df04eb4c21 In case this is speed-sensitive, here are the profiling results using IPython's %timeit magic: - Original (numpy array): 2.81 us per loop - New (numpy array): 2.98 us per loop - New (native list): 2.46 us per loop If the extra 15us is too much, then maybe you want to consider removing the unit test that uses a native list (line 3079). If you want to use my patch, I license it (and any future contributions) for use under the license included with the pyGSAS (GSAS-II) source code. Cheers, Mark _______________________________________________ GSAS-II mailing list GSAS-II@mailman.aps.anl.gov https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
