tdprice-858 issues

Results 6 issues of


                                            tdprice-858

Ad thermochem

Included everything to calculate thermochemisty in postprocessing.

Need to allow vasp to send output to stdout

Pynta calls Vasp as a singlepoint calculator and it overrides the electronic convergence information after each SCF loop. This could pose problems if electronic convergence fails. We will just need...

Include site ID and counting in site_density calculation.

We need to provide a consistent and system independent evaluation of the number of sites per surface of a user provided slab. For users that provide their own site lists,...

Add code to check whether the low frequency or small imaginary frequencies for an adsorbate actually correspond to a frustrated translation or possibly a rotor.

Clean up postprocessing

Fix condition for using 2D gas for adsorbate thermochemistry.

We should include an additional condition which checks whether the two lowest frequency modes of a given adsorbate correspond to movement of the surface bound atom/s. Low frequency modes can...