add GPAW-setups v24.1.0 + use it in existing GPAW easyconfigs#20117
add GPAW-setups v24.1.0 + use it in existing GPAW easyconfigs#20117Micket merged 2 commits intoeasybuilders:developfrom
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well it sounds like you have thought this change through
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Test report by @Micket |
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@boegelbot please test @ generoso |
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@Micket: Request for testing this PR well received on login1 PR test command '
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@boegelbot please test @ jsc-zen3 |
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@Micket: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
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Test report by @boegelbot |
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Test report by @Micket |
(created using
eb --new-pr)This PR contains a new release of PAW setups for the GPAW DFT code. The Chromium setup in the previous release is not very good as it may cause a so-called ghost state. A new much improved Chromium setup is included in this version, with 14 valence electrons.
I have updated the GPAW .eb files in the 2023a toolchain to make them pull in this new version. This will not change existing calculations and scripts, as the new Cr setup has to be enabled explicitly by the user.