Commit | Date | |
---|---|---|
[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 |
[r16986]
by
bugman
Created the sequence.attach_proton user function. This will be useful for analyses which are missing structural data. |
2012-06-19 22:32:25 | Tree |
[r16985]
by
bugman
The dipole_pair user functions now fail if nothing could be done. This is for the dipole_pair.define, dipole_pair.read_dist, and dipole_pair.set_dist user functions. |
2012-06-19 22:11:50 | Tree |
2012-06-19 21:55:42 | Tree | |
2012-06-19 21:52:34 | Tree | |
[r16982]
by
bugman
Even more fixes for the reading of relax 1.2 results files for the interatomic data design. |
2012-06-19 21:18:40 | Tree |
2012-06-19 18:54:27 | Tree | |
[r16980]
by
bugman
Fixes for the reading of relax 1.2 results files. The new 'H' spin containers are now deselected, and the simulation structure creation has been |
2012-06-19 18:51:22 | Tree |