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SOF-8005: give NWChem a geometry-relaxation subworkflow
Continuous Testing and Publication
#1115:
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SOF-8005: give NWChem a geometry-relaxation subworkflow
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SOF-8005: give NWChem a geometry-relaxation subworkflow
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SOF-8005: give NWChem a geometry-relaxation subworkflow
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#1112:
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fix: emit schema defaults, not null, when kgrid precision is unreported
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#1111:
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test: cover kgrid-absent and kgrid-present paths for assign-precision…
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fix: read kgrid from unit context safely in assign-precision-for-mate…
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SOF-7923: update espresso 6.3 image with multi-arch support
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Merge pull request #144 from mat3ra/feature/SOF-7959
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Merge pull request #143 from mat3ra/feature/SOF-7931
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update: resolve issue with extentiosn
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update: angstrom in nwchem
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Merge pull request #142 from mat3ra/feature/SOF-7917
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chore: regen
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bump packages
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feat/SOF-7950
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update: simple ranking + tests
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Merge pull request #141 from mat3ra/feature/SOF-7954
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fix: reuse shared subworkflows for interfacial energy material/TE loa…
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update: split into SWFs
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Chore: remove
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update: correct units
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chore: remove useless
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update: simplify
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update: work like VBO
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Merge branch 'main' into feature/SOF-7954
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feature/SOF-7954-metadata
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