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ENH: v_sim export

username-removed-282459 requested to merge ajjackson/ase:vsim_export into master

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.

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