#phonopy-spectroscopy installation about phonopy-spectroscopy HOT 6 CLOSED

I cloned the package and tried to set the path. However, I seem to get "No module named spectroscopy" when I run the scripts.

I am using miniconda on the windows linux subsystem --- phonopy is the only install on environment (installed with conda, and all dependencies work)

from phonopy-spectroscopy.

@GlewlwydGafaelf:

Apologies - the installation instructions have a small mistake. The PATH and PYTHONPATH should be set to e.g.:

PATH=${PATH}:/Volumes/Data/Repositories/Phonopy-Spectroscopy/scripts
PYTHONPATH=${PYTHONPATH}:/Volumes/Data/Repositories/Phonopy-Spectroscopy/lib

Could you try this and let me know whether it fixes the problem?

from phonopy-spectroscopy.

@suneetha98: You need to make the scripts executable - for example:

cd scripts
chmod +x phonopy-ir phonopy-raman

Could you try this and let me know whether it fixes the problem?

from phonopy-spectroscopy.

Further to my previous message, I have now updated the installation instructions in the documentation.

I will close this issue now - but please reopen it if the new instructions do not fix your problem.

from phonopy-spectroscopy.

from phonopy-spectroscopy.

Hi Nathan,

Unfortunately, we don't have "official" QE support at the moment (we don't have much experience of QE, which doesn't help).

You can check phonopy-ir and phonopy-raman are working using the examples provided with the code.

Based on my limited knowledge, to test the provided examples in QE, you will need to:

• Convert the POSCAR file(s) to the QE format.
• Run the phonon calculation through Phonopy (Phonopy does have a QE interface, which is documented) and check you get similar frequencies.
• For phonopy-ir, you need, minimally, a Phonopy mesh.yaml containing the structure and Gamma-point eigenvectors, and a BORN file.
• For phonopy-raman, you need the mesh.yaml to start with, and then you'll need to convert the displaced POSCAR files to the QE format, and then add the calculated dielectric tensors to the Raman.yaml file.

The programs do not currently deal with the different unit system used by QE, which I think will cause the absolute Raman intensities from phonopy-raman to differ from those calculated with VASP. However, the relative intensities should be similar between the two.

Hope this (sort of) helps...!

Jonathan

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