5536011005
98%
main: 98%

Ran 12 Jul 2023 08:25PM UTC

Jobs 1

Files 36

Run time 1s

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Build # 5536011005

Build Type

push

github

Committed by

web-flow

Commit Message

Add support for running on Polaris (#73)

* Restructure to make it clearer which directories are first

* Add NFP models

* Build a specification for polaris

* Use the full recipe name

* Delete if previous build failed

* Use only 4 cores for caching.

That's enough for the parsing to keep up with the saving

* Do not sanitize, assume input InChI are valid

* Don't check valency

Some of our molecules are reasonable, but fail some valency checks

* Return None on failure, use min number of cores

* Remove unused variable

* Use proxystore to avoid memory use on login node

* Use proxystore in example

* Clear proxystore on shutdown

* Run details no longer the last message

Also an another logging message

* Clarify defaults for patience

* Handle missing runtimes

* Fix reporting

* Switch to always padding

* Option for scoring kwargs

* Add a build file for Polaris

* Numerous fixes to the specification

* Re-use proxies for model across inference tasks

Fixes #69

Also fixes #68

* Retain failed computations by default

Fixes #70

* Ignore failures on CP2k exit

* Ignore failures on CP2k exit

Fixes #71

* Save the relaxation and single point energies

Fixes #67

* Update search space, more fixes to spec

Run Details

1540 of 1573 relevant lines covered (97.9%)

0.98 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	5536011005.1	12 Jul 2023 08:25PM UTC	36	97.9

exalearn / ExaMol / 5536011005
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