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Including aiida plugins in new QM (for aiida-core v2, via conda-forge) #211

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chrisjsewell opened this issue Apr 1, 2023 · 0 comments
Open

Including aiida plugins in new QM (for aiida-core v2, via conda-forge) #211

chrisjsewell opened this issue Apr 1, 2023 · 0 comments

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@chrisjsewell
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chrisjsewell commented Apr 1, 2023 •
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Package Status
aiida-abinit ✅ (note pyproject.toml patched in conda release for sponce24/aiida-abinit#23)
aiida-bigdft v2 support not yet released on pypi, and may need more work: https://github.com/BigDFT-group/aiida-bigdft-plugin/issues/6
aiida-cp2k ✅
aiida-fleur v2 support not yet released on pypi JuDFTteam/aiida-fleur#206
aiida-nwchem ✅
aiida-quanutmespresso ✅
aiida-siesta ✅
aiida-wannier Not updated to v2 aiidateam/aiida-wannier90#117 (also https://github.com/aiidateam/aiida-wannier90-workflows needs updating)
aiida-yambo v2 support not yet released on pypi yambo-code/aiida-yambo#253
@chrisjsewell chrisjsewell mentioned this issue Apr 5, 2023
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chrisjsewell added a commit that referenced this issue Apr 5, 2023
@chrisjsewell
Updates: Move quantum-espresso to conda, add aiida-plugins, add aiida…
f721947 
… example scripts (#212

- 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 #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
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