Commit | Date | |
---|---|---|
[r16996]
by
bugman
Conversion of most of the model-free system tests to the interatomic data design. |
2012-06-20 00:13:33 | Tree |
[r16995]
by
bugman
Eliminated the RelaxProtonTypeError error and changed the RelaxSpinTypeError message. |
2012-06-19 23:51:48 | Tree |
[r16994]
by
bugman
Bug fix for the dipole_pair.define user function when structural data is missing. |
2012-06-19 23:47:08 | Tree |
2012-06-19 23:34:16 | Tree | |
[r16992]
by
bugman
Bug fix for the relax_data.copy user function - it can now handle spins without relaxation data. |
2012-06-19 23:33:02 | Tree |
2012-06-19 23:27:01 | Tree | |
[r16990]
by
bugman
Fix for the dipole_pair.define user function for when no structural data is present. |
2012-06-19 23:12:31 | Tree |
[r16989]
by
bugman
The sequence.attach_protons user function now sets the proton element and isotope types. This reduces the amount of work required from the user. |
2012-06-19 23:00:48 | Tree |
2012-06-19 22:55:52 | Tree | |
[r16987]
by
bugman
Bug fix for the model-free overfit_deselect() method - again for the interatomic design. |
2012-06-19 22:40:38 | Tree |