$ docker pull haya4kun/quantum_espresso
$ docker build -f Dockerfile .
$ docker run -itd -v $(pwd):/root/qe-docker <IMAGE ID>
$ docker attach <CONTAINER ID>
For pslibrary, pseudo potentials of C N O Al Si P S Ti Cr Fe Co Ni Cu Zn Ga Ge As Se Ag In Sn Au are made.
If you need another element's pseudo-potential, please add the element to element in res/meka_ps file.
All pseudo-potential will be made when element=all is specified.
Python 3.8.0 is installed.
$ docker run --rm <IMAGE ID> python -V
Python 3.8.0
$ docker run -it --rm qe python
Python 3.8.0 (default, Apr 23 2020, 04:34:11)
[GCC 7.5.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>>
Folowing packages are installed.
numpyscipymatplotlibsympypandastqdmPillowasejupyterjupyterlabjoblibCythonYou can run jupyter nootebook or lab.
# jupyter notebook
$ docker run --rm -it -v $(pwd):/root/qe-docker -p 8889:8889 <IMAGE ID> jupyter notebook
# jupyter lab
$ docker run --rm -it -v $(pwd):/root/qe-docker -p 8889:8889 <IMAGE ID> jupyter lab
By entering http://127.0.0.1:8889/?token=TOKEN, which is also shown in terminal, into browser, you can use jupyter notebook/lab.
http://www.cmpt.phys.tohoku.ac.jp/~koretsune/SATL_qe_tutorial/graphene_banddos.html
$ cd graphene
$ pw.x < graphene.scf.in > graphene.scf.out
$ pw.x < graphene.nscf.in > graphene.nscf.out
$ bands.x < graphene.band.in > graphene.band.out
See plot.ipynb
Content type
Image
Digest
Size
1.5 GB
Last updated
over 5 years ago
docker pull haya4kun/quantum_espresso