Commit 9b902fb0 authored by Hahn, Steven's avatar Hahn, Steven
Browse files

Examples can be run on calvera 



Signed-off-by: default avatarSteven Hahn <hahnse@ornl.gov>
parent 6156b80a

phonopy/Dockerfile

+1 −0
Original line number Diff line number Diff line
@@ -8,5 +8,6 @@ RUN conda install -y -c conda-forge phonopy 
USER root



RUN apt update -y && \

    apt-get install -y libopenblas0-serial && \

    apt install -y quantum-espresso

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

+1086 −23

File changed.

Preview size limit exceeded, changes collapsed.

phonopy/examples/NaCl-QE/NaCl.in

+1 −1
Original line number Diff line number Diff line
@@ -2,7 +2,7 @@ 
    calculation = 'scf'

    tprnfor = .true.

    tstress = .true.

    pseudo_dir = '/home/togo/espresso/pseudo/'

    pseudo_dir = 'pseudo/'

 /

 &system

    ibrav = 0

phonopy/examples/NaCl-QE/header.in

+1 −1
Original line number Diff line number Diff line
@@ -2,7 +2,7 @@ 
    calculation = 'scf'

    tprnfor = .true.

    tstress = .true.

    pseudo_dir = '/home/togo/espresso/pseudo/'

    pseudo_dir = 'pseudo/'

    disk_io = 'none'

 /

 &system