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marvel-nccr
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quantum-mobile
A Virtual Machine for computational materials science
https://quantum-mobile.readthedocs.io
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Updates: Move quantum-espresso to conda, add aiida-plugins, add aiida example scripts (#212
#212
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chrisjsewell
closed
1 year ago
chrisjsewell
commented
1 year ago
Update build tool to VirtualBox version 7 (
https://www.virtualbox.org/wiki/Changelog-7.0
)
Install quantum-espresso via Conda (rather than direct compilation)
Add more AiiDA plugins/codes, compatible with aiida-core v2, see
https://github.com/marvel-nccr/quantum-mobile/issues/211
Add
verdi code test
run, after code creation, to test it is working correctly
Add
aiida-examples
scripts, these run a basic calculation example (with MPI), and test it completes correctly
currently only qe and nwchem, then more will be added later
verdi code testrun, after code creation, to test it is working correctlyaiida-examplesscripts, these run a basic calculation example (with MPI), and test it completes correctly