https://github.com/f-fathurrahman/qemanager
https://github.com/f-fathurrahman/qemanager
Last synced: 3 months ago
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- Host: GitHub
- URL: https://github.com/f-fathurrahman/qemanager
- Owner: f-fathurrahman
- Created: 2017-06-12T16:59:24.000Z (almost 8 years ago)
- Default Branch: master
- Last Pushed: 2019-01-02T03:32:33.000Z (over 6 years ago)
- Last Synced: 2025-01-13T11:49:10.274Z (5 months ago)
- Language: Gnuplot
- Size: 12.9 MB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
Short description: Automate a lot of *small* PWSCF jobs.
This is an attempt to create a manager for various *ab-initio*
codes such as PWSCF, ABINIT, Gaussian, and NWChem. There are
quite a lot of codes like the ones I mentioned before, but for
the moment I will concentrate on these codes.
There are many tools and more mature tools like this such as ASE
and PyMatGen. However, these tools are not mainly used in
conjuction with PWSCF and somewhat lack customizations.