New Path Integral Molecular Dynamics code

Aadhityan Arequested to merge
aadhityana/q-e:develop into develop

New PIMD code based on the PIOUD algorithm as described in Mouhat, F., Sorella, S., Vuilleumier, R., Saitta, A. M., & Casula, M. (2017). JCTC, 13(6), 2400-2417.

Also the complete PIOUD code based on the foloowing papers:

Michele Ceriotti, Michele Parrinello, Thomas E. Markland, David E. Manolopoulos. J. Chem. Phys. 133, 124104 (2010).

Giovanni Bussi and Michele Parrinello, Phys. Rev. E 75, 056707 (2007).

Mark E. Tuckerman, Bruce J. Berne, Glenn J. Martyna, Michael L. Klein J. Chem. Phys. 99, 2796–2808 (1993).

Developed by: PIOUD Kernel : Mouhat, F., Sorella, S., Vuilleumier, R., Saitta, A. M., & Casula, M. @michele-casula,

Rebasing on QE DFT using NEB images engine: Tommaso Morresi, @tmorresi,

Code engineering and update: Aadhityan A, @aadhityana , Lorenzo Paulatto. @paulatz ,

Note: Reuses the image engine from NEB with modifications

Post-processing tools available (soon) as python pip installable package : pioud_process and a plugin to interface with AiiDA will be available soon.

Edited by Aadhityan A

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