Running Pyxaid on workstations

[Himadri De]

Hi All,
Is there a way to run Pyxaid on workstations which do not have Torque/PBS or SLURM and serial compilation of qespresso? If not, which python scripts should be modified? Any comments would be of great help. Thanks.

[Eric]

Maybe you need to look into the runMD.py runMD1.py distribute.py scripts, and I am not sure whether you need to have a look at the C++ code in src_cpp directory

You could write a script to do the calculation of NAC which read the wavefunction coefficients from the output of Quantum Espresso at adjacent time steps

Hope this helps

[Alexey Akimov]

Dear Himadri De,

Yes, Eric is right. The workflow is organized at the Python script level (runMD.py runMD1.py distribute.py scripts). There is no need to modify C++ code to adopt Pyxaid for workstations. Note that the Torque/PBS/SLURM systems are needed only for the step 2 (generation of vibronic Hamiltonian files). They are not needed for the step3 (running NA-MD simulations).
To generate the NAC files on a workstation, you will need to read the wavefunctions generated by QE. This can be done with the functions available in the pyxaid_core module. This is essentially what the runMD.py and runMD1.py scripts do. For more description onhow to read the wavefunctions and how to generate the Hamiltonian files, please see the Resorces page of the Pyxaid code. There, you will find the Tutorial 3, which explains this topic in more details.

Best,
Alexey