skelton-group / Phonopy-Spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
MIT License
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phonopy-spectroscopy installation ---No module named 'spectroscopy' #16

Closed weotao closed 1 year ago

weotao commented 1 year ago

Phonopy and phono3py have been successfully installed. But installing Phonopy-spectroscopy on the installation website, we encountered problems.

(phonopy) [weitao@mars ~]$ phono3py


_ | | | / _ | ' | ' \ / | ' \ / \ | | ' | | | | | |) | | | | () | | | | () |) | |) | || | | ./|| ||_/|| ||_/__/| ./ _, | || || |/ 2.6.0

-------------------------[time 2023-05-28 22:32:24]------------------------- Compiled with OpenMP support (max 112 threads). Python version 3.9.16 Spglib version 2.0.2 (phonopy) [weitao@mars ~]$ phonopy | | | ' | ' \ / | ' \ / \ | ' | | | | | |) | | | | () | | | | () || |) | |_| | | ./|| ||_/|| ||_() ./ \, | || || |/ 2.18.0

Compiled with OpenMP support (max 112 threads). Python version 3.9.16 Spglib version 2.0.2

_(phonopy) [weitao@mars ~]$ phonopy-ir -h Traceback (most recent call last): File "/home/weitao/software/anaconda3/envs/phonopy/lib/python3.9/site-packages/Phonopy-Spectroscopy/scripts/phonopy-ir", line 10, in from spectroscopy.utilities import eigenvectors_toeigendisplacements ModuleNotFoundError: No module named 'spectroscopy'

and I also tried to the command _pip install spectrumutils[iplot] , but it does not work

JMSkelton commented 1 year ago

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?

JMSkelton commented 1 year ago

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.