Commit f572c903 authored by Hahn, Steven's avatar Hahn, Steven
Browse files

checkpoint 



Signed-off-by: default avatarSteven Hahn <hahnse@ornl.gov>
parent 356e7d5e

phonopy/examples/NaCl-QE/NaCl-QE.ipynb

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phonopy/examples/Si-QE/Si-QE.ipynb

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phonopy/examples/default/default_notebook.ipynb

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%% Cell type:code id:fbae651f-dd5f-48ed-8aff-f27be05ac98f tags:



``` python

from phonopy import Phonopy

from phonopy.interface.calculator import read_crystal_structure, write_crystal_structure, get_calc_dataset

from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections

from phonopy.units import PwscfToTHz

```



%% Cell type:code id:dc278d83-abde-4d25-9d75-8f403d844260 tags:



``` python

```

sunny/Dockerfile

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from code.ornl.gov:4567/gravitas/containers/jupyter-notebook:24.07



COPY examples ./examples



run apt-get update -y && \

    apt-get upgrade -y



user jovyan



run julia -e 'using Pkg; Pkg.Registry.update(); Pkg.add(["Sunny", "WGLMakie", "IJulia"]); Pkg.precompile()'

ENV JULIA_CPU_TARGET="generic;tigerlake,clone_all;znver3,clone_all"

run julia -e 'using Pkg; Pkg.Registry.update(); Pkg.add(["Sunny", "WGLMakie"]); Pkg.precompile()'



ADD jupyter_lab_config.py /home/$NB_USER/.jupyter/



user root

run chmod -R 777 /opt/julia

run chmod -R 775 /opt/julia

sunny/examples/default/default_notebook.ipynb

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%% Cell type:code id:fbae651f-dd5f-48ed-8aff-f27be05ac98f tags:



``` python

from phonopy import Phonopy

from phonopy.interface.calculator import read_crystal_structure, write_crystal_structure, get_calc_dataset

from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections

from phonopy.units import PwscfToTHz

```



%% Cell type:code id:dc278d83-abde-4d25-9d75-8f403d844260 tags:



``` python

```