openeuler/hefei-namd repository overview

⁠Quick reference

• The official Hefei-NAMD docker image.

• Maintained by: openEuler CloudNative SIG⁠.

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

⁠Hefei-NAMD | openEuler

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

Hefei-NAMD is an ab-initio nonadiabatic molecular dynamics program developed for simulating nonadiabatic processes in molecular systems. It implements surface hopping methods for studying excited state dynamics and electron transfer processes.

⁠Supported tags and respective Dockerfile links

The tag of each hefei-namd docker image is consist of the version of hefei-namd 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 openeuler/hefei-namd image from docker

  docker pull openeuler/hefei-namd:{Tag}
  

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• Run with an interactive shell

  You can also start the container with an interactive shell to use Hefei-NAMD.

  docker run -it --rm openeuler/hefei-namd:{Tag} bash
  

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• Run Hefei-NAMD programs

  Hefei-NAMD provides three main executables:

  • namd: Nonadiabatic molecular dynamics program
  • namdk: K-point version for periodic systems
  • dish: Auxiliary tool for data processing

  namd <input_file>
  namdk <input_file>
  dish <input_file>
  

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• Run vaspwfc utilities

  vaspwfc tools for processing VASP WAVECAR files:

  • vaspwfc: Standard version
  • vaspwfc_gam: Gamma-point only version

  vaspwfc WAVECAR
  vaspwfc_gam WAVECAR
  

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• Use Python scripts

  Python scripts for nonadiabatic coupling calculations are available in /opt/Hefei-NAMD/scripts:

  cd /opt/Hefei-NAMD/scripts
  python3 nac.py
  python3 Dephase.py
  

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⁠Question and answering

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