openeuler/pwdft repository overview

⁠Quick reference

• The official PWDFT docker image.

• Maintained by: openEuler CloudNative SIG⁠.

• Where to get help: openEuler CloudNative SIG⁠, openEuler⁠.

⁠PWDFT | openEuler

Current PWDFT docker images are built on the openEuler⁠. This repository is free to use and exempted from per-user rate limits.

PWDFT (Plane-Wave Density Functional Theory) is an autonomous plane-wave DFT engine for exascale materials discovery, developed for NWChemEx electronic structure software. It implements first-principles methods based on density functional theory to describe electronic structure properties of materials.

Learn more on PWDFT⁠.

⁠Supported tags and respective Dockerfile links

The tag of each PWDFT docker image is consist of the version of PWDFT and the version of basic image. The details are as follows

⁠Usage

In this usage, users can select the corresponding {Tag} based on their requirements.

Pull the image (example):

docker pull openeuler/pwdft:1.0.0-oe2403sp3

Run PWDFT container:

docker run -it --rm openeuler/pwdft:1.0.0-oe2403sp3 pwdft --help

Run a DFT calculation (example):

docker run -it --rm -v /path/to/input:/data openeuler/pwdft:1.0.0-oe2403sp4 pwdft /data/input.nw
docker run -it --rm -v /path/to/input:/data openeuler/pwdft:1.0.0-oe2403sp3 pwdft /data/input.nw

⁠Question and answering

If you have any questions or want to use special features, please submit an issue or a pull request on openeuler-docker-images⁠.