7399418317
48%

Ran 03 Jan 2024 04:03PM UTC

Jobs 1

Files 74

Run time 9s

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Committed 03 Jan 2024 03:51PM UTC coverage: 40.067% (+0.09%) from 39.977%

Build # 7399418317

Build Type

push

github

Committed by

web-flow

Commit Message

Update the serial workflow with new assembly functions (#37)

* Group modules by functionality

* Add a barebones validation script

* Test for disconnected molecules

* Alter to take Atoms as input

This is the format we use from the generator

* Alter the run script

Also...
- Create a CUDA environment
- Add a notebook for creating input files
- Add more useful exceptions to assembly

* Flake8 fix, suppress warnings

Run Details

3846 of 9599 relevant lines covered (40.07%)

0.4 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	7399418317.1	03 Jan 2024 04:03PM UTC	0	40.07

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