Add quantum chemistry applications #277
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jpwhite4
reviewed
May 13, 2021
| "license_type": "permissive", | ||
| "science_area": "Molecular Dynamics", | ||
| "url": "https:/lanl/NEXMD", | ||
| "hints": [ |
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The use of hints is deprecated - this exists for backwards compatibility. Prefer to use the more precise execmatch to match the executable name with a regex or pathmatch to match the full path string (again with a regex).
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The json is invalid - hence the CI build fails: |
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Looks like this is failing in the upgrade case because the table modw_supremm.application has the old number of applications (227) whereas with the additions in this PR it would contain 231. The new install passes. So I need to make a change to an update script, is that correct? Where might I find that? Thanks! |
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The binary for NEXMD is |
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superceded by #376 |
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Description
Added three quantum chemistry related applications to applications.json. These applications are installed on the cluster at CCR and will be used by the SEAGrid gateway:
Motivation and Context
Improve application identification; improve job metadata capture
Tests performed
Verified that json is valid
Types of changes
Checklist: