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Nexus: Quantum Package interface #1093

Merged
merged 15 commits into from
Oct 15, 2018
Merged

Nexus: Quantum Package interface #1093

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5799061
nexus: initial scaffolding for quantum package implementation
jtkrogel Oct 3, 2018
faff900
nexus: add ezfio read and input spec extraction
jtkrogel Oct 4, 2018
194e3b8
nexus: add qp input generation
jtkrogel Oct 4, 2018
37a4aa0
nexus: complete qp input generation and add write ability
jtkrogel Oct 5, 2018
d2acad4
nexus: prepare qp input for hf workflow
jtkrogel Oct 6, 2018
867b26c
nexus: fix xyz file read
jtkrogel Oct 6, 2018
71d931b
nexus: prepare for job splitting
jtkrogel Oct 7, 2018
1849b15
nexus: add machine tests
jtkrogel Oct 10, 2018
b58e12c
nexus: enable job splitting by nodes to support quantum package maste…
jtkrogel Oct 10, 2018
a1854a8
nexus: enable hartree-fock workflow for quantum package
jtkrogel Oct 11, 2018
9c4dd09
nexus: enable cis and fci workflows for quantum package
jtkrogel Oct 11, 2018
8b00f58
Merge branch 'develop' into nx_qm_package
markdewing Oct 11, 2018
9257596
nexus: add input spec comment
jtkrogel Oct 15, 2018
11a1c55
Merge branch 'nx_qm_package' of https://github.com/jtkrogel/qmcpack i…
jtkrogel Oct 15, 2018
7bc6d52
Merge branch 'develop' into nx_qm_package
markdewing Oct 15, 2018
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Merge branch 'develop' into nx_qm_package
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@markdewing
markdewing authored Oct 15, 2018
commit 7bc6d524555f32ae61c93c44d868de24e59103d7

This merge commit was added into this branch cleanly.

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