ENH: v_sim export
Added a write function to io/v_sim.py and updated the corresponding unit test.
- The format follows the documentation at http://inac.cea.fr/L_Sim/V_Sim/sample.html#sample_ascii
- This function uses scaled positions only, making it compatible with v_sim versions 3.5 and above (i.e. those released since 2009.)
- Function uses the boundary conditions supported by v_sim since version 3.5 (periodic, surface and cluster). Surface is only supported if y axis is the non-periodic one; no attempt is made to re-order the axes.
- Unit test had previously been disabled by adding the line
raise NotAvailable
. I am not sure where this originated (perhaps this information is in the SVN archives?) All that was required to fix the test was to correct the format string from"v_sim"
to"v-sim"
- The .ascii file format also supports a
#totalEnergy
tag to store the energy in the structure file. I did not make use of this as I was concerned that it would lead to unexpected delays as a calculation is performed.