The package comes with a number of helper scripts that can be run from the command line.
If you have old-style .magres files that have been generated from CASTEP you can turn them into new-style .magres files by the following command:
>>> convertoldmagres.py old.magres > new.magres
If you want to include lattice information you should include the calculation’s .castep file, too:
>>> convertoldmagres.py old.magres old.castep > new.magres
This will give you a JSON dump of a given .magres text file.
>>> magresjson.py sample.magres > sample.magres.json
This will merge together several given .magres (e.g. different perturbing atoms in an indirect spin-spin coupling calculation) and output the result.
>>> magresmerge.py */*.magres > ethanol-jc.magres
>>> extract-jc-compare.py [directory] [species] [index]
This will find all two-way indirect spin-spin coupling calculations below [directory] between atom [species] [index] and other atoms and print them out for analysis. For example, extracting all couplings to the C1 atom in ethanol:
>>> extract-all-jc-compare.py . C 1
#atm1 atm2 isc isc_fc isc_spin isc_orbital_p isc_orbital_d r
13C1 13C2 41.06 40.66 1.21 -0.96 0.16 1.51993253781
13C2 13C1 41.12 40.68 1.22 -0.93 0.15 1.51993253781
1H1 13C1 34.49 33.80 0.14 0.39 0.15 1.09435820235
13C1 1H1 34.62 33.87 0.07 0.59 0.09 1.09435820235
1H2 13C1 35.33 34.68 0.14 0.39 0.12 1.09508258166
13C1 1H2 35.50 34.75 0.07 0.58 0.10 1.09508258166
13C1 1H3 35.96 35.23 0.07 0.56 0.10 1.09218503188
1H3 13C1 35.80 35.16 0.14 0.37 0.14 1.09218503188
13C1 1H4 1.05 1.06 0.01 0.06 -0.09 2.1653422802
1H4 13C1 1.04 1.09 0.02 -0.01 -0.05 2.1653422802
1H5 13C1 0.18 0.25 0.02 -0.03 -0.05 2.16077342428
13C1 1H5 0.23 0.23 0.02 0.07 -0.09 2.16077342428
1H6 13C1 0.22 0.24 -0.01 0.02 -0.04 2.62546755589
13C1 1H6 0.30 0.24 -0.00 0.13 -0.07 2.62546755589
17O1 13C1 0.95 2.51 -0.06 -1.45 -0.06 2.44843140426
13C1 17O1 0.96 2.54 -0.03 -1.51 -0.04 2.44843140426
There are some sample .magres files in the samples/ directory and some example Python processing scripts in the examples/ directory. Run the example scripts from the package root, like
>>> python examples/atoms_ms.py
or they will not find the correct .magres files.