Commit | Date | |
---|---|---|
[r25391]
by
tlinnet
Tried to scale the Covariance matrix, as explained here: http://www.orbitals.com/self/least/least.htm. This does not work better. Also replaced "errors" to "weights" to the multifit_covar(), to better determine control calculations. task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting. |
2014-08-28 14:49:43 | Tree |
[r25390]
by
bugman
Created the lib.periodic_table.process_symbol() function. This will take an atomic symbol and return a copy of it with an uppercase first letter and lowercase |
2014-08-28 14:46:23 | Tree |
[r25389]
by
bugman
Tiny fix for the Diffusion_tensor.test_create_diff_tensor_pdb_ellipsoid system test. The switch to using the lib.periodic_table module for atomic masses has caused the centre of mass of |
2014-08-28 14:37:16 | Tree |
[r25388]
by
bugman
Fix for the Periodic_table.lookup_symbol() method. The __init__() method of the Periodic_table has been reintroduced to initialise a fast atomic symbol |
2014-08-28 14:33:37 | Tree |
[r25387]
by
bugman
Fix for the MolContainer.fill_object_from_gaussian() method. This is in the lib.structure.internal.molecules module. The Periodic_table.lookup_z_to_symbol() |
2014-08-28 14:29:09 | Tree |
[r25386]
by
bugman
Deletion of the lib.physical_constants.return_atomic_mass() function and all relative atomic masses. These were inaccurate and only included a tiny subset of all standard atomic weight and isotope |
2014-08-28 14:21:39 | Tree |
[r25385]
by
bugman
Changed the operation of the lib.structure.mass.centre_of_mass() function. Instead of using the lib.physical_constants.return_atomic_mass() function, the centre_of_mass() |
2014-08-28 14:19:12 | Tree |
[r25384]
by
bugman
Implemented the lib.periodic_table module Periodic_table.atomic_mass() method. This method will return either the atomic mass of an isotope or the standard atomic weight. |
2014-08-28 13:57:42 | Tree |
[r25383]
by
bugman
Fix for the Test_periodic_table.test_get_atomic_mass unit test - the method calls were incorrect. |
2014-08-28 13:42:34 | Tree |
[r25382]
by
bugman
Changed the method call in the new Test_periodic_table.test_get_atomic_mass unit test. |
2014-08-28 13:34:20 | Tree |